DCOMP - APS Physics · DCOMP election this year is unusual in that we will be voting for someone to replace Bob as ... Dr. Artem R. Oganov, Laboratory of Crystallography Theoretical

Newsletter of the Division of Computational Physics • American Physical Society • www.aps.org/units/dcomp • Winter 2005

In this issue:Message from the Chair .........................1Annual Meeting............................................2Message from the Chair-Elect............2Focus Sessions ...............................................2Invited Symposia..........................................4Fellowship Program...................................5CCP2005 Plenary Session.......................6Message from a Past Chair ...................8DCOMP 2005 Elections ...........................9

DCOMPMessage from the ChairDear Colleagues,The last year has been an interesting one for DCOMP. Ourinvolvement in Conference on Computational Physics 2005(CCP2005) has made planning for the March meeting very excitingand challenging. We are coordinating CCP2005 with the DCOMPannual meeting, which will take place in Los Angeles as part of theAPS March meeting. We’ve put together a truly outstanding programfor DCOMP/CCP2005, starting with a plenary session on the Sundaypreceding the March meeting containing nine outstanding speakers.The session will begin at 9 am on Sunday and finish with a cheese-and-wine reception. Please inform your colleagues registered for the MarchMeeting that they may attend the Sunday session at no additional cost(see also message from the Program Chair).

There are a number of other issues I wish to mention. First, I want tourge the membership to be much more proactive in nominating ourdeserving colleagues for Fellowship in the APS. This is a high honorthat adds value to our colleagues’ professional lives, yet we are noteven entering as many nominations as there are fellowship slotsavailable! In contrast, other APS divisions typically have two to threetimes as many candidates as slots. Second, it is important to get arobust slate of candidates to run for our leadership positions. Inparticular, we had an issue this year because our Chair-Elect, BobSwendsen, had to step down for personal reasons. This means that theDCOMP election this year is unusual in that we will be voting forsomeone to replace Bob as well as the usual slate. Sam Trickey andother members of the Nominating Committee have come up with anexcellent slate of candidates, and they deserve our gratitude for dealingwith a challenging and unusual situation in a constrained time frame.

Finally, as I pass the Chair to Lee Collins, I wish to express mypleasure at having the opportunity to serve DCOMP and to work withsuch a great group of people. I am pleased at how Lee and I haveworked together to produce an outstanding program for the CCP2005/March meeting. Lee will do a great job as your new Chair. Numerousindividuals on the Program and Nominating Committee deserve thanksfor help in creating the program for the March meeting and for pitchingin when needed. As I step down I want to single out two individuals,Jerry Bernholc and Mei-Yin Chou, for special thanks. Without theirhelp, this would have been a much tougher two years. DCOMP islucky to have them in leadership roles.

Barry I. Schneider

Election IssueSee end of newsletter forcandidate statements.

ChairBarry I. SchneiderNational Science Foundation

Past-ChairJerzy (Jerry) BernholcNorth Carolina State University

Chair-ElectLee A. CollinsLos Alamos National Laboratory

Secretary-TreasurerMei-Yin ChouGeorgia Institute of Technology

Vice ChairRobert SwendsenCarnegie Mellon University

Past Secretary-TreasurerHarvey A. GouldClark University

Division CouncillorRichard M. MartinUniversity of Illinois, Urbana-Champaign

Past Division CouncillorSteven WhiteUniversity of California, Irvine

Members-at-LargeJohn KogutUniversity of Illinois, Urbana-ChampaignMichael MehlNaval Research LaboratoryPeter James ReynoldsOffice of Naval ResearchMark A. NovotnyMississippi State UniversityG. Malcom StocksOak Ridge National LaboratorySusan R. McKayUniversity of Maine

Newsletter Editor, Ex-OfficioRubin H. LandauOregon State University

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DCOMP Annual Meeting Los Angeles, March 20-25, 2005

Message from the Chair-ElectWe have an exciting program organized for the March Meeting. Our usual annual conference in conjunction thisAPS meeting also involves joint sponsorship with the International Union of Pure and Applied Physics (IUPAP)and the European Physical Society of the Conference on Computational Physics (CCP2005). Current informationis available from the Division's website at www.aps.org/units/dcomp.

We have expanded the program to include a full set of sessions on Sunday with a stellar cast of speakers. Inaddition, we have ten Focus Sessions (FS) and seven Invited Symposia, a full listing of which appears below. Alarge portion of which will occur on Monday and Tuesday to form the core of CCP2005. We hope that allDCOMP members will come a day early to participate fully in the Sunday session. —Lee Collins

DCOMP Meeting: Focus Sessions

1) Novel Computational Algorithms DCOMP 17.13.2Organizers: Mark A Novotny and Ronald E Mickens

Prof. Erik Luijten, University of Illinois, Urbana-Champaign

The Geometric Cluster Algorithm:Simulating Complex Fluids

Pedro M. Jordan, Naval Research LaboratorySimple but Effective Finite DifferenceMethods for Simulating Shock PhenomenaArising in Continuum Mechanics

2) Simulation of Matter at Extreme ConditionsDCOMP/DMP/GSCCM 19.9.2Organizers: S. Mazevet and C. While

Alejandro Strachan, Los Alamos NationalLaboratory

Reactive Molecular Dynamics AndMesoscopic Modeling Of The MechanicalAnd Chemical Response Of Materials UnderDynamical Loading

Stanimir A. Bonev, Dalhousie UniversityMelting And Metallization Of CompressedHydrogen: Predictions From First Principles

3) Theory of Nanotubes and Carbon Based NanostructuresDCOMP/DMP 7.7.7Organizers: Vincent Meunier and Amitesh Maiti

Susan Sinnott, University of Florida,Nanotube-Based Structures by Electron andIon Beam Irradiation

Sylvain Latil, University of SussexMesoscopic Transport in Carbon NanotubesDoped with Boron and Nitrogen Substitution

Humberto Terrones, IPICyTMagnetic Properties of CarbonNanostructures: The Role of Negative andPositive Curvature

4) Simulations and Theory of Complex MaterialsDCOMP/DMP 7.7.1Organizers: Wei Yim Ching and Lubos Mitas

Normand A. Modine, Sandia NationalLaboratories

Multiscale Modeling of Small Molecules inZeolite-4A

Lizhi Ouyang, University of Missouri-KansasCity

Electronic Structure and Bonding in ComplexBiomolecules

Dr. Xiangyang Huang, University of MinnesotaFirst-Principles Study Of MagneticCompounds And Quantum Dots

Jeffrey C. Grossman, Lawrence Livermore NatLaboratory

Accurate Energies for Molecular DynamicsSimulations of Molecules and Liquids

5) Superconductivity: Theory & Computation DCOMP17.13.3Organizers: Igor Mazin and Ole Krogh Andersen

Dr. Matteo Calandra, Universitet Pierre et MarieCurie

Harmonic and Anharmonic Phonons inMgB2

Dr. Eberhard Gross, Freie Universitat BerlinDensity Functional Theory ofSuperconductivity.

Dr. Alexander Golubov, University of TwenteEliashberg Theory of MultibandSuperconductors.

Jens Krotus, Institut de Physique et Chimie desMateriaux de Strasbourg

Using First-Principles Calculations ForUnderstanding MgB2

DCOMP Annual Meeting Los Angeles, March 20-25, 2005 : DCOMP Meeting: Focus Sessions


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6) Earth and Planetary Material DCOMP 19.9.1Organizers: B. Militzer

Dr. Artem R. Oganov, Laboratory ofCrystallography

Theoretical And Experimental Evidence ForA Post-Perovskite Phase Of Mgsio3 InEarth's D" Layer

Professor Anders Nilsson, Stanford UniversityX-Ray Spectroscopy Of Liquid Water

Prof. James Badro, Universitat ParisSpin Transitions In Perovskites At HighPressure

7) MultiScale Analysis of Ions in Solutions, Proteins, andChannels: Computation (DBP/DCOMP) 10.17.13Organizers: Bob Eisenberg and Gerhard Hummer

U. Ravaioli, Univ. of Illinois-UCHow Does Computational Electronics DealWith Charge Movement Across MultipleScales?

Montgomey Petit, University of HoustonHow Does Computational Chemistry DealWith Movement Across Multiple Scales?

8) MultiScale Analysis of Ions in Solutions, Proteins, andChannels: Analysis DBP/DCOMP 10.17.14Organizers: Bob Eisenberg and Gerhard Hummer

Boaz Nadler, Yale UniversityMultiscale Approach To Ions In Solution,Proteins And Channels: From BrownianDynamics To Continuum Equations

Benoit Roux, Cornell Univ Weill Med Col

9) Pathways to Practical Quantum ComputingDAMOP/DCOMP 21.15.3Organizers: C. Clark and L. Collins

Hideo Mabuchi, CaltechMeasurement And Control In QuantumInformation Sciences

Isaac Chuang , MITThresholds For Reliable QuantumComputation

Ivan Deutsch, Univ. of New MexicoQuantum Control Of Ultracold AtomCollisions For Quantum Logic Gates

10) Computational Nanoscience DAMOP/DCOMP/DMP21.15.4Organizers: Mei-Yin Chou, Andrew Williamson, Abdelkader Kara,and Hossein R Sadeghpour

C. Delerue, LilleSimulations Of Semiconductor Nanoparticles

M. Stoneham, University College LondonFuture Directions In The Simulation OfNanomaterials

R. Ferrando, University of GenoaSimulations Of Metallic Nanoparticles

DCOMP Business MeetingPalos Verdes Room, Westin HotelWednesday, March 23, 2005, 5:30-7:00PMExecutive Committee meeting to follow

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DCOMP Meeting: Invited Symposia

1) QUANTUM INFORMATION MEETS DENSITY-MATRIXRENORMALIZATION: TIME-EVOLUTION OF QUANTUMSYSTEMSCHAIR: Prof. Steven R. White, University of California Irvine

Dr. Jose Gaite, Consejo Superior deInvestigaciones Cientificas

On The Link Between Quantum InformationTheory & DMRG

Prof. Dr. Ulrich Schollwoeck, RWTH AachenUniversity

On Adaptive Time-Dependent DMRG BasedOn Trotter Decompositions

Dr. Adrian Feiguin, University of CaliforniaIrvine

On Adaptive Time-Dependent DMRG BasedOn Runge-Kutta Methods

Dr. Guifre Vidal, California Institute ofTechnology

On The Simulation Of Dissipative Time-Dependent Systems

Dr. Frank Verstraete, Max-Planck Institut fuerQuantenoptik

On The Matrix Product Formulation OfDMRG And The Extension Of DMRG ToTwo-Dimensional Quantum Systems

2) CORRELATED ELECTRONSAnders W. Sandvik, Boston University

Magnetic To Valence-Bond-Solid TransitionIn A S=1/2 XY Model With Ring-Exchange

Walter Temmerman, Daresbury Laboratory, UKLocalization-Delocalization Transitions InStrongly Correlated Electron Systems

Martin Head-Gordon, Lawrence BerkeleyNationl Lab

Fast Methods For Evaluating MolecularElectron Correlation Energies

A. K. McMahan, Lawrence Livermore NationalLab

Correlation effects in the compressed rareearth metals

Mark Jarrell, University of CincinnatiDynamical Cluster Mean Field SimulationsOf The Hubbard Model

3) THEORETICAL and COMPUTATIONAL STUDIES of WATER:Recent progress and open challengesF.Sciortino, Dipartimento di Fisica Roma I (LaSapienza)

Super-Cooled And Glassy Water And Liquid-Liquid Phase Transitions: A ComputerSimulation Perspective

Prof. R.Car, Princeton UniversityAb-Initio Simulations Of The Electronic AndDielectric Properties Of Water

Dr. Eric R. Schwegler, Lawrence LivermoreNational Lab

Water At Ambient Conditions And UnderPressure: Evolution Of Structural AndElectronic Properties Upon CompressionFrom Ab-Initio Simulations

Prof. Gregory A. Voth, University of UtahThe Hydrated Proton And Proton Transport:Computer Simulation Results

Prof. Lars Pettersson, Stockholm UniversityX-Ray Absorption Spectroscopy AndElectronic Structure Calculations Of WaterAnd Ice

4) EXTREME COMPUTINGJohn Blondin, North Carolina State Univ

Exploring The Physics Of SupernovaExplosions

William Tang, Princeton UnivAdvances And Challenges In ComputationalPlasma Science

Thomas Maier, Oak Ridge National LaboratoryDoes The 2D Hubbard Model DescribeHigh-Temperature Superconductors?

William Collins, National Center forAtmospheric Research

Prospects For An Earth System Model ToStudy Global Climate Change In GlobalClimate Modeling

5) FRONTIERS IN COMPUTATIONAL MATERIALSWilliam Butler, Univ of Alabama

Discovery Of Record High TunnelingMagnetoresistance In Spin-Valves With MgoSpacer Layers

Balazs Ujfalussy Research Inst for Solid StatePhysics

Unusual Magnetic Anisotropies In ArtificialSurface Nanostructures: Nano-Wires,Corals, And Particles On Pt And CuSubstrates.

Elbio Dagotto, Univ of TennesseEmergence Of Complex States In CMRManganites And Hgiht-Tc Cuprates

Stafano Curtarolo, Duke UniversityAccuracy Of High Throughput Ab-InitioMethods In Predicting The Crystal StructuresOf Metals: Review Of 80 Binary Alloys

DCOMP Annual Meeting Los Angeles, March 20-25, 2005 : Fellowship Program


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Wanda Andreoni, IBMAb-Initio Simulations Of Systems OfBiochemical And Biological Interests

6) (Joint with DBP) THE FACTS OF LIFE: DATA-DRIVENAPPROACHES TO SYSTEMS BIOLOGYChair: Chris Wiggins, Columbia University

A Predictive Approach For Reverse-Engineering Genetic Networks

Gustavo A. Stolovitzky, IBM T.J. WatsonResearch Center

Function-Centric Of Gene Expression Data:Profiling Functional Differences In SimilarPhenotypes

Leonid Mirny, Harvard-MITDiscovering Modularity Of Biological AndEngineered Networks

Nikolaus Rajewsky, NYUDecoding The Genome- ComputationalIdentification Of Microrna Targets

7) MODELING LARGE-SCALE DIOLOGICAL DATAChair: Orly Alter, University of Texas at Austin

Eric Siggia, Rockefeller UniversityEvolution And Development: What CanPhysics Contribute

Michael Zhang, SUNY StonyBrook Combinatorial Regulation OfTranscriptional Gene Networks

Orly Alter, University of Texas at AustinGenomic Signal Processing: PredictingBasic Molecular Biological Principles

Uri Alon, Weizmann Institute of ScienceSimplicity In Biology

Sigeo Ihara, University of TokyoProtein Interaction Networks FromLiterature Mining

Fellowship ProgramIn 2004 the Division of Computational Physics had sixmembers elevated to Fellowship in the APS. Wecongratulate these colleagues on being so honored.The new fellows are:

Berg, Bernd A.Florida State UniversityFor pioneering lattice gauge theory simulations, innovativecontributions to Markov chain Monte Carlo algorithms andtheir applications to Statistical Physics.

Harris, Frank E.University of FloridaFor innovative contributions, over a 50-year period and stillcontinuing, to methods of electronic structure computationfor atoms, molecules, and solids, and to the underlyingmathematics.

Mazin, Igor IlichNaval Research LaboratoryFor contribution to the quantitative theory of materials,including superconducting, magnetic and transportproperties, using ab initio computational methods.

Peterkin, Robert EdwinAir Force Research LaboratoryFor visionary research and leadership in developing advancedcomputational methods in plasma physics and applying themto systems of geometric complexity.

Scalettar, Richard T.University of CaliforniaFor pioneering contributions to the development andapplication of quantum Monte Carlo techniques to studyphase transitions and collective states in strongly interactingsystems.

Rognlien, Thomas DaleLawrence Livermore National LaboratoryFor seminal contributions to the modeling of tokamak edgeplasmas and their interaction with bounding surfaces, and tothe understanding of heating and transport in collisional andRF-excited plasmas.

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Special DCOMP/CCP2005 Plenary Session at March MeetingSunday, March 20, 2005DCOMP is hosting this year’s Conference in Computational Physics in conjunction with the APS MarchMeeting. Those registered for the March Meeting are eligible to attend all CCP2005 events. There will be aspecial plenary session at the Westin Hotel on the Sunday preceding the March meeting, which you will notwant to miss. The speakers have made important contributions to computational physics and have a broadperspective on its impact in physics research:

Time Speaker Title

9:00 - 9:45 Uzi Landman Computations As Tools For Discovery: PhysicsAnd Chemistry In The Nonscalable And EmergentRegimes

9:45 - 10:30 Philip Burke R-Matrix Theory: Application To Atomic,Molecular And Optical Processes

10:30 - 11:00 - Coffee Break

11:00 - 11:45 Michael Klein Coarse Grain Models For The Simulation Of SoftMatter And Biomaterials

11:45 - 12:30 David Vanderbilt Polarization, Electric Fields, And DielectricResponse In Insulators

12:30 - 2:15 - Lunch

2:15 - 3:00 John Preskill How More Is Different: A Quantum InformationPerspective

3:00 - 3:45 Marvin Cohen Conceptual And Computational Progress InModeling Materials

3:45 - 4:15 - Coffee Break

4:15 - 5:00 Jeremiah Ostriker Computation has made Cosmology an "Exact"Science

5:00 - 7:00 - Dinner

7:00 - 7:45 Leo Kadanoff Effective Scientific Simulations

7:45 - 8:30 Robert Laughlin The Physical Basis Of Computabilty

8:30 - 10 pm - Wine And Cheese Reception

Attendance at the Sunday session is free from those registered for the APS March Meeting. Others will becharged the one-day APS registration fee. We request that you preregister via the APS Web site for theevents you wish to attend; this will make it easier for all on Sunday morning. DCOMP will have APSbulletins and badges available on Sunday before the plenary session.

DCOMP 2004–2005 Committees


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DCOMP 2004–2005 CommitteesInformation Committee Rubin Landau, Newsletter [email protected] Young, Web Editor - [email protected] Reynolds, Membership Coordinator [email protected] Committee Sam Trickey (U. Florida), Chair (2004-2005)[email protected]: Adriana Moreo (Florida State U) 2003-05, Rubin Landau (Oregon State) 2003-05, FrankHarrris (University of Florida) 2004-06.Program CommitteeBarry Schneider, [email protected] Koiller, [email protected] Swendsen, [email protected] Hess, [email protected] Toussaint, [email protected] Wang, [email protected] Tryggvason, [email protected] Galli, [email protected] Bernholc, [email protected] Li, [email protected] Terakura, [email protected] Collins, [email protected] Schellfler, [email protected] Chou, [email protected] Burke, [email protected] Schulthess, [email protected] Liaison Committee Rubin R. Landau (Oregon State U), Chair [email protected]: David Landau (U. Georgia), EstelaBlaisten-Barojas (George Mason U).Fellowship Committee for 2004Jerry Bernholc (NCSU) Chair - [email protected]: Ramesh K. Agarwal, WashingtonUniversity in St. Louis ([email protected]);George F. Bertsch, University of Washington([email protected]); Mark A.Novotny, Mississippi State University([email protected]); Peter Reynolds, ArmyResearch Office ([email protected])Deadline for nominations for fellowship is April15, 2005.

Rahman Prize CommitteeThe 2006 committee will be appointed in the nearfuture. The 2005 committee was:Sidney Yip (MIT),Chair- [email protected]: Robert Peterkin (12/04), Steven White(12/04), Jerry Bernholc (v. chair)(12/05), MichaelKlein (12/05) Information concerning this award isat http://www.aps.org/praw/rahman/. Thenomination deadline for the 2006 award is July 1,2005.Metropolis Award Committee Francis Alexander (LANL), Chair - [email protected],Members: Estela Blaisten (George MasonUniversity), Bruce Boghosian (Tufts University);Matthew Choptuik (U. of British Columbia), MarkRobbins (Johns Hopkins University)Information concerning this award is athttp://www.aps.org/praw/metropol/. Thenomination deadline for the 2005 award wasNovember 15, 2004.2005 Aneesur Rahman AwardUzi Landman, Georgia Institute of Technology,"For pioneering computations that have generatedunique insights into the physics of materials at thenanometer length scale, thereby fostering newtheoretical and experimental research."2004 Metropolis AwardJoerg Rottler, Johns Hopkins University, "For hisinnovative research on the simulation and analysisof crazes and fractures glassy materials."2005 Metropolis AwardHarold Pfeiffer, Cornell UniversityRahman Prize and Metropolis AwardCall for NomineesDivision members who wish to nominate deservingcolleagues or students for the Rahman orMetropolis Prizes are encouraged to do so.Nominations are open to scientists of allnationalities regardless of the geographical site atwhich the work was done. The Rahman prize shallordinarily be awarded to one person, but a prizemay be shared among recipients when all recipientshave contributed to the same accomplishments.The nomination deadline for the 2006 Rahmanor Metropolis awards is July 1, 2005.Web pages: http://www.aps.org/praw/rahman/ andhttp://www.aps.org/praw/metropol/.

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Message from a Past ChairThis article was inadvertently lost from previous newsletter.In Winter 2003 DCOMP newsletter, I noted arecent article in which Francis Sullivan of IDA andJack Dongarra of ORNL/U.Tennessee listed whatthey believe to be the top ten computationalalgorithms of the 20th century. In my “messagefrom the Chair,” I questioned if our presentinvestment strategy for R&D in computationalphysics was sufficient to ensure a similar highquality list could be produced for the 21st century. I asked the DCOMP membership to let me knowtheir thoughts.

Well, a few of you chimed in. Whereas nobodyexplicitly stated that our level of investment inalgorithm development was too high, most werepretty upbeat about the pace of innovation incomputational algorithms. Examples:

One colleague was stunned that the no method forcomputational chemistry was even mentioned. Hepointed out that John A. Pople of NorthwesternUniversity was awarded the 1998 Nobel Prize inChemistry “for his development of computationalmethods in quantum chemistry.” Pople shared thisprize with Walter Kohn of the University ofCalifornia at Santa Barbara “for his development ofthe density-functional theory.” Pople worked on ab-initio methods for solving electronic structure ofmolecules leading to the development of theGAUSSIAN computer program. GAUSSIAN isnot a single algorithm; it is in some sense acomputational toolbox of extensive functionality(including Kohn’s density-functional theory) forcomputing the electronic structure of molecules andfor predicting many important molecular properties.

Another colleague thought the World Wide Webought to be included. When challenged that this iscertainly not a single algorithm, he narrowed hisidea to crawler-based search engines and fastdatabase searches such as those used by Google(http://www.google.com/corporate/). Not a badthought, I concluded. In fact I suspect that anyonereading this has used Google at least once in thepast week. The same probably cannot be said ofany of the algorithms that made the Dongarra-Sullivan top ten list.

Speaking of the WWW, Peter Mardahl remindedme that public-key encryption enables huge

numbers of internet transactions to take place in asecure manner. Public key cryptography (PKC)was invented in 1976 by Whitfield Diffie andMartin Hellman from Stanford University andRalph Merkle from the University of California atBerkeley (see, e.g., "New directions incryptography," IEEE Trans. Inform. Theory, IT-22, 6, 1976, pp.644-654). The Diffie-Hellman-Merkle key exchange algorithm overturned thelong-help belief of the cryptography communitythat the only way for two parties to establish securecommunications was to first exchange a secret key.The Diffie-Hellman-Merkle key exchangealgorithm provided an implementation for securekey distribution, but didn't implement digitalsignatures. This shortcoming led Ronald Rivest,Adi Shamir, and Leonard Adleman (RSA) fromMIT to seek and discover a practical asymmetricalgorithm (one that is solvable in polynomial timewhereas the inverse is solvable in exponential time)that now forms the basis for digital signaturetechnology.

Finally, several of my friends from thecomputational fluid dynamics community pointedout that modern shock-capturing methods haveevolved over the years to allow accurate, stable,and non-dissipative simulations of discontinuousflows in many useful and realistic geometries.Many of these advances are a consequence of thepioneering work of Sergei K. Godunov. As statedby Bram van Leer in “An Introduction to theArticle ‘Reminiscences about Difference Schemes’by S. K. Godunov,” (Journal of ComputationalPhysics 153, pp 1-5, 1999), many of today’s state-of-the-art codes for simulating compressible flowhave their roots in a single paper by S. K. Godunovbased on his Ph.D. thesis (Mat. Sb. 47, 271, 1959).Godunov techniques, used in fields as diverse assemiconductor modeling, civil and militaryaeronautics, general circulation modeling, planetaryspace physics, dense plasma physics, andrelativistic astrophysics, are ubiquitous andimportant. They key point here is that the Godunovalgorithm probably deserves mention as a “top-10”candidate, and that research in advanced andhigher-order Godunov techniques is healthy.

Robert E. Peterkin, Jr.

Elections: Candidates Chair-Elect


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DCOMP 2005 Elections

CandidatesChair-elect:James R. Chelikowsky (Univ. Texas at Austin)Giulia Galli (Lawrence Livermore Lab.)Vice Chair:Anne Chaka (NIST)Tomas de la Rubia (LLNL)

Member-at-Large:Carleton DeTar (Univ. Utah)Oriol Valls (Univ. Minnesota)Duane D. Johnson (Univ. Illinois)Matthias Troyer (ETH Zuerich

Candidates Chair-ElectJim Chelikowsky holds anendowed chair within the Institutefor Computational Engineeringand Sciences (ICES) at theUniversity of Texas at Austinwhere he is Professor of Physics,Professor of ChemicalEngineering, and Professor ofChemistry and Biochemistry. Heis also the Director of the Center forComputational Materials within ICES.He received his Ph.D. in condensed matterphysics from the University of California atBerkeley in 1975. He worked at Bell Labs aspostdoctoral fellow, at the University of Oregonas an assistant professor and at Exxon CorporateResearch Science Labs as a group leader intheoretical physics and chemistry. In 1987, hejoined the faculty at the University of Minnesota,where he was named an Institute of TechnologyDistinguished Professor. He left Minnesota forhis position at Texas in January 2005.He served on the executive committee in theDivision of Materials Physics of the AmericanPhysical Society from 1993 to 1996, and servedas Division Chair in 2003.He was elected a Fellow of the AmericanPhysical Society in 1987.In 1995, he was awarded a John SimonGuggenheim Fellowship. He was the NealAmundson Professor at Minnesota that year anda Miller Institute Professor at the University ofCalifornia in 1999. In 2001, he was awarded theDavid Turnbull Lectureship Award by theMaterials Research Society.His research activities center on the developmentof high performance algorithms to predict andunderstand the properties of materials. His workin computational materials physics encompasses

diverse areas such as the optical and dielectricproperties of semiconductors, surfaces andinterfaces in solids, point and extended defects inelectronic materials, pressure inducedamorphization and disordered systems, clustersand confined systems, the diffusion andmicrostructure of liquids, molecular electronicsand nanoscale phenomena. He has publishedover 250 papers, and authored or edited fivebooks.

Candidate Statement: Computational physicsrepresents one of the most exciting disciplines incontemporary science, and enthusiasm for work inthis area shows no abatement or saturation. Likemost leading edge endeavors, computationalphysics spans more than one discipline.Unquestionably, one would be hard pressed tofind an area in physics that has not been stronglyinfluenced by computational approaches. As such,DCOMP represents in some sense all divisions ofthe American Physical Society and its missionshould reflect this circumstance.

I believe the key role of DCOMP is to serve as afocal point for these various and diversedisciplines. DCOMP should emphasize thenecessity of broadly based and widely availablecomputational tools and methods, and toadvocate their use in all areas of physics.

Also, I believe the particular direction and outlookof DCOMP policy should come from themembership itself. For example, I strongly supportthe focused session’s format. This format allowsthe membership to propose the research areashighlighted and to select the invited speakers.

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Giulia Galli is the QuantumSimulations Group Leader inthe Physics and AdvancedTechnologies Directorate at theLawrence Livermore NationalLaboratory (LLNL). Shereceived a Ph.D. degree inPhysics from the InternationalSchool for Advanced Studies inTrieste, Italy in 1986. Afterpostdoctoral positions at the University ofIllinois at Urbana Champaign and the IBMResearch Division in Zurich, Switzerland, shejoined the Swiss Institute for NumericalResearch at the Swiss Poly-technical School inLausanne, where she was Senior Researcher andthen Senior Scientist. In 1998 she moved toLLNL as a Staff Scientist. In 2000, she receiveda Department of Energy/Defense Program awardof excellence for “Technical Excellence inAdvanced Simulations” and in 2001 she wasawarded two LLNL Awards of Excellence, bythe Defense and Nuclear Technology and theComputation Directorates, respectively. She waselected a Fellow of the American PhysicalSociety in 2003. Her current research activity isfocused on computational investigations ofsystems and processes relevant to condensedmatter physics, physical chemistry, materials andnano-science, using quantum simulations, inparticular ab-initio Molecular Dynamics andQuantum Monte Carlo techniques. Topics ofcurrent interest include nanostructures andcomplex surfaces, as well as modeling bio-molecules in solution and fluids and solids underpressure.

Candidate statement: In the last decade, scientificcomputing has been playing an increasinglyimportant role in solving key problems in differentdisciplines encompassing Physics, Chemistry andBiology. Computer simulations are now reachingthe point where they are on a par with laboratoryexperiment and mathematical theory as predictivetools for innovative research in science andengineering. Building on its strength as aninterdisciplinary organization, the Division ofComputation Physics should facilitate theexchange of information about algorithmicadvances, new computational techniques andcodes among the traditional Physics disciplinesrepresented in the APS, as well as establishconnections to the divisions of other Societiesdevoted to the promotion of scientific computing(e.g. Computational Chemistry of the ACS, SIAMand the MRS). This may be accomplished by jointspecial workshops, joint tutorial activities atNational Meetings and web sites with up to dateinformation about new computational techniquesand related applications. The Division should alsobe involved in promoting educational activities inComputational Physics and Scientific Computing,in particular help promoting new curriculaincluding a robust formation in numericalalgorithms and modern programming techniques.

Elections: Candidates for Vice-Chair


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Candidates for Vice-Chair

Anne Chaka is currently GroupLeader for ComputationalChemistry at the NationalInstitute of Standards andTechnology in Gaithersburg,Maryland. After receiving herPh.D. in theoretical chemistryfrom Case Western ReserveUniversity in 1992, she spent 10years at The Lubrizol Corporation as head of thecomputational chemistry and physics program.Previously, she has been Technical Director ofICN Biomedicals, Inc., a research chemist forFerro Corporation, and a Cray programmingconsultant to Case Western Reserve Universityfor the Ohio Supercomputer Center. She hasserved on the Executive Committee of thePhysical Chemistry Division and as Secretary ofthe Theoretical Subdivision of the AmericanChemical Society, Secretary of theComputational Molecular Science andEngineering Forum for the American Institute ofChemical Engineers, NIH Chemical DiversityRoadmap committee, and on the review panel forthe National Energy Technology Laboratory(DOE). She has served on organizingcommittees for the Industrial Fluid PropertiesSimulation Challenge, NSF Cyber-EnabledChemistry Workshop, and Foundations ofMolecular Modeling and SimulationConferences in 2003 and 2006. She organizedthe first EURESCO conference on IntegratingTheoretical Physics and Biology entitled“Biophysics from First Principles: From theElectronic to the Mesoscale”. She was also apanel member on the NSF-sponsored study ofover 256 companies and institutions worldwideentitled “Industrial Applications of Molecularand Materials Modeling”.Active areas of research include using quantummechanics to obtain atomistic descriptions ofmetal oxide surface chemistry in complexenvironments and hybrid quantum-classicalmethods to predict mechanical properties ofmetal alloys. Our group also focuses ondevelopment and validation of theoreticalmethods for gas- and condensed-phasethermochemistry and kinetics, molecularelectronics, sensors, and atomic-layer deposition.

Candidate Statement: Computational physics willcontinue to have an increasingly profound effecton the understanding of matter, energy, materials,chemistry and the life sciences. Encouragingmultidisciplinary interactions and exchangethrough forums, symposia, workshops andspeakers should continue to be a high priority ofthe Division - from exploring new theories offundamental phenomena to developingcomplicated simulations with immediateengineering relevance.

Computational physics is most effective whenintegrated with experiment. Some of the greatestsuccesses have come from providing mechanisticinsight and a rational, strategic approach toproblem solving and design. Too often, however,available experimental data are too limited toenable extension, generalization, or validation ofcomputational methods across the periodic tableor a broad range of conditions. Therefore we needto go beyond providing specific experimentalguidance and interpretation and begin to ask:What new experiments should be done to advancethe science of computational physics itself? Forexample, nanoscale systems require property,structure, and defect measurements at a finerresolution than is currently routinely available toensure that the essential physics is being capturedin a computational model. For complex systemsrequiring multiscale techniques, quantummechanics and macroscopic experimentalobservations provide solid foundations at the twoextremes, but additional data are needed todevelop more robust algorithms and predictivemethods for the mesoscopic range. Delineatingthe need for new experiments and engagingexperimentalists in key workshops and symposiawill serve to accelerate and validate scientificdevelopment in computational physics andbroaden the impact of our work.

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Tomás Díaz de la Rubia isAssociate Director forChemistry and MaterialsScience at Lawrence LivermoreNational Laboratory (LLNL).Tomás obtained his PhD in 1989at the University of Illinois atUrbana-Champaign, his majorbeing computational physics.After completing a LLNLpostdoctoral appointment in thefusion energy program, Tomasbecame the first group leader of the ComputationalMaterials Science group at LLNL. Tomas hasfocused on the application of ab-initio and kineticMonte Carlo models in the study of defects anddiffusion in metals and semiconductors, classicalmolecular dynamics and kinetic Monte Carlomodels of thin film deposition and growth,multiscale models of radiation effects in materials,and the development of multiscale modelingapproaches for simulating plasticity in metals.Through his work, Tomas has focused on thedevelopment of accurate and efficient algorithmsfor massively parallel computations, and theformulation of experimental studies for thevalidation and testing of the computationalapproaches and results. He has authored and co-authored over 130 papers that have been cited over3300 times. In 2000, Tomas was the chairman ofthe Gordon Research Conference on MaterialsProcesses Far From Equilibrium, which he had co-founded in 1999. Over the years, Tomas organizedmultiple symposia on aspects of computationalmaterials science for the Materials ResearchSociety (MRS), as well as a series of tutorials onthe topic of multiscale modeling applications inmaterials science. In 2001 he was the co-chair ofthe Spring Meeting of the MRS, and chaired theRahman Prize committee of DCOMP. In 2002 hewas elected a fellow of the American PhysicalSociety (DCOMP) and is an elected member of theBoard of Directors of the MRS. In his presentposition, Tomas is responsible for developing andmanaging a diverse portfolio of highlyinterdisciplinary research and technology programsin the areas of materials science, chemical biology,nanoscience and nanotechnology, analytical,nuclear and environmental chemistry,computational materials science and chemistry, andchemical engineering.

Candidate Statement: The tremendous advancein computer power afforded by powerfulworkstations to massively parallel platforms,coupled with recent theory and algorithmdevelopments, continues to expand the role ofcomputational physics in the sciences andtechnologies, which are rapidly evolving intobroadly interdisciplinary activities. With theavailability of high performance computingplatforms, teraflop computers are becomingubiquitous, and petaflop machines are on thehorizon. The promise of bringing experiments andcomputations ever closer together is a reachableobjective. DCOMP, through its leadership andadvocacy, can serve as a leader to bring computingnot only to the traditional branches of physics butalso to bear on and impact the sciences that areemerging at the boundaries between chemistry,physics, biology, engineering and materialsscience. Organizing workshops and sponsoringjoint meetings with societies such as MRS and ACSwould be an excellent way for DCOMP tostrengthen the required dialogue among thesemany branches of science and to cross-fertilizeimportant and interesting multidisciplinaryproblems. As high performance computingplatforms become more ubiquitous, educating thenext generation of scientist in the effectiveutilization of these tools becomes paramount.Developing algorithms that take advantage ofthese massively parallel computers is a challenge,and DCOMP can help by promoting the freeexchange of novel codes and algorithms acrossinternational boundaries, as well as tutorials andworkshops focused on the development andutilization of such methods. Moreover, DCOMPshould play a strong leadership role by organizingworkshops and meetings that bring togetherphysical and life scientists with appliedmathematicians and computer scientists toexplore new algorithm approaches and potentialbenefits to science of these future platforms.

Elections: Candidates for Members at Large


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Candidates for Members at LargeCarleton DeTar is aprofessor of physics at theUniversity of Utah. Hereceived an AB degree inChemistry and Physics in1966 from Harvard Collegeand a PhD in Physics in 1970from the University ofCalifornia, Berkeley. He wasa research associate and thena member of the physics faculty at theMassachusetts Institute of Technology until hemoved to theUniversity of Utah in 1978. He was an AP SloanFoundation Fellow from 1973 - 1977 andbecame a Fellow of the American PhysicalSociety in 1999. He has served for several yearsas Associate Chair of the University of UtahPhysics Department. He regularly teachesundergraduate and graduate classes incomputational physics to scientists andengineers. He has been involved in computingfor many decades, having written his firstcomputer program in 1961 for an IBM 650 atFlorida State University. His research centers onhigh energy theoretical physics, specifically, thesolution of quantum chromodynamics throughnumerical lattice gauge theory. He collaboratesregularly with colleagues at nearly a dozeninstitutions in the US and occasionally, fromabroad. He has served on allocationboards for US National Science Foundationcenters, chairing the San Diego SupercomputerCenter Allocation Committee from 1994 - 1996.He has participated in multidisciplinary advisoryreview panels for US government support ofcomputing, most recently SCaLeS and HECRTF.He is currently an active member of the highlysuccessful Software Coordinating Committee forthe DOE-supported US SciDAC initiative inlattice gauge theory, aimed at developingsubstantial hardware and software resources forlattice gauge theory.

Candidate Statement: While computationalmethods in physics are playing a dramaticallyincreasing role in scientific discovery, the rate offaculty hiring in computational physics has beenslow to respond. Too many exceptionally talentedyoung computational scientists have difficultyobtaining the faculty jobs that they deserve. Animportant role of the Division of ComputationalPhysics is to promote awareness among ourunconverted colleagues of the remarkableachievements of computational science and of theworthiness of the intellectual challenges involvedin developing effective algorithms. The practice ofcosponsoring sessions at the March meeting offersa forum for spreading the good word and at thesame time provides an opportunity to promote theachievements of young computational scientists.We should also consider alternating with the Aprilmeeting to provide better exposure to otherdivisions.

Computational science is inherentlymultidisciplinary. Many universities in the US havecreated cross-departmental degree programs incomputational science. Often these programsinvolve an industrial internship component thatsmoothes the way for good students to pursuecareers in industry. The Division of ComputationalPhysics can help disseminate success stories forthe benefit of universities who may want to starttheir own programs.

The subfield of lattice gauge theory has enjoyedremarkable success in the past several years,leading to an emerging coherent national effort insoftware and hardware to address a host offundamental scientific questions. Although thescientific goals have obviously been the drivingforce, and an important enabling factor has beenthe development of some key algorithms, workingout the sociological implications of large-scaleorganized science has also played an importantrole in convincing federal agencies to providemajor. funding. This model obviously is notappropriate for every subdiscipline ofcomputational science, but it is a story worthtelling in the hope that others may find similarsuccess.

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Duane Johnson is a Professor ofMaterials Science & Engineering,Physics, and MechanicalEngineering at the University ofIllinois, Urbana-Champaign. Heserves as director of the NSFMaterials Computation Center atthe Frederick Seitz MaterialsResearch Laboratory. He receivedhis Ph.D. in Physics from theUniversity of Cincinnati in 1985. Afterpostdoctoral fellowships at the University ofBristol with Balazs Gyorffy (1985-86) and theNaval Research Laboratory with Warren Pickettthrough the National Research Council (1987-88), he joined Sandia National Laboratories,Livermore, California, in the ComputationalMaterials Science group as Senior Member ofTechnical Staff (1988-97), where he started thealloy theory effort. He received Award forExcellence from Sandia in 1993 "For exceptionalefforts in creating the Alloy Theory Program andfor outstanding scientific contributions to theElectron Theory of Alloys." He was electedFellow of the American Physical Society in 2003for his work on electronic-structure andthermodynamic methods in disordered alloys. Hereceived the Xerox Award for Faculty Researchin 2004. His current research topics span severalmultidisciplinary areas that permit direct impactof computational materials science oncharacterization experiments, including:development and applications of electronic-structure based methods to (1) nanoscienceinvolving the physics and chemistry at surfaces,interfaces and supported nanoclusters; and for(2) prediction of defects, mechanical andthermodynamic properties in alloys; (3)multiscale modeling using genetic programming;and a new method coupling molecular dynamicsinto continuum via flux-balance laws withinspace-time discontinuous Galerkin finite-elementframework; and (4) occasionally new numericalalgebraic methods. Hence his research involvesseveral disciplines, varied algorithms andtechniques, and uses of databases, etc., reflectingmuch of what the Division of ComputationalPhysics has become.

Candidate statement: Scientific computingcontinues to play an increasingly important role inexplaining critical issues relevant tocharacterization experiments and solving keyscientific problems in areas encompassed by theDivision of Computational Physics (DCOMP).Calculation and simulation has become an equalpartner with experiment and traditional theory toprovide understanding and innovation, with newexamples appearing more and more often.Because of scientific computing and numericalanalysis needs beyond the scientific issues,DCOMP is multidisciplinary by its very nature, andhas done a very good job promoting educationalactivities and collaborative research, and shouldincrease these efforts. As interdisciplinaryteamwork is now more the norm for rapidadvance, the community would benefit bypromoting new curricula reflecting the currentfield and by facilitating the exchange ofinformation on new algorithms, computationaltechniques programming paradigms, and codes,as well as training the new generation ofcomputational scientists, including how toorganize multi-researcher contributions. Whilemany such efforts abound, it would be worthwhileto coordinate the efforts having common activitiesand goals. As an example, the MaterialsComputation Center has active and successfulefforts in many of these areas (e.g., a communitySoftware Archive, Workshops on current research,development of toolkits, focused Summer Schoolswith lab and lecture components involving activeresearch areas, and a recent APS March meetingtutorial). While maintaining DCOMP’s excellence inits current activities, it would be worthwhile tointegrate such efforts around the DCOMPcommunity into the DCOMP activities. Along withthose efforts, DCOMP should promotecomputationally oriented sessions at APSmeetings, including tutorial-like focused sessionsto aid students and research new to a field. Inthese ways the Division will continue to foster thegrowth and excellence in interdisciplinarycomputational materials science, physics, andchemistry.

Elections: Candidates for Members at Large


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Matthias Troyer is Professor ofcomputational physics at theSwiss Federal Institute ofTechnology ETH Zürich. Hereceived his PhD from ETHZürich in 1994, and spent the nextyears as a PostDoc, first at theinterdisciplinary project center forsupercomputing in Zürich, andthen at the University of Tokyo inJapan. He returned to ETH Zürich in 1998 aslecturer for a new graduate curriculum inComputational Sciences and Engineering. In2000 he was awarded an assistant professorshipgrant and was elected to a tenured professorshipshortly thereafter. Matthias Troyer’s research hasbeen primarily in the area of simulations ofstrongly correlated quantum systems, using awide variety of methods. He is known for hispioneering large-scale quantum Monte Carlosimulations of quantum phase transitions inquantum magnets and bosonic systems, wherenovel cluster algorithms combined with parallelimplementations have enabled simulations oflarge quantum systems with high accuracy. Hehas recently launched an international open-source software initiative to develop and publishsimulations codes for quantum lattice models. Ininterdisciplinary research projects he isextending his research efforts to genericalgorithms for scientific computing and tooptimized Monte Carlo methods applicable tomany problems from spin systems to proteinfolding. Matthias Troyer is a pioneer of Beowulfcluster computing in Europe, and has been amember of the Swiss Grid managementcommittee and president of the Swiss HighPerformance Computing Society. He is amember of the Aspen Center for Physics andregularly spends longer periods of time in theUnited States.

Candidate statement: the growing importance ofcomputational approaches in physics poseschallenges for education and research, which theDivision of Computational Physics of the APS isuniquely suited to address. The increased use ofcomputer simulations is unfortunately not yetreflected in the standard physics education atmost universities, and the Division ofComputational Physics can help by promotingeducation in basic numerical algorithms andprogramming techniques as part of modernphysics curricula, and by offering and encouragingtutorials and summer schools on computationalapproaches.

An important focus should be on establishing aculture of reliable and reproducible numericalsimulations, similar to the high standards ofexperimental physics. To work towards this goalthe standardization of data formats for theexchange and archiving of simulation data can bean important task for computational physicists andfor the Division of Computational Physics.Continuing its tradition of interdisciplinarycomputational physics meetings and as the mostimportant professional organization ofcomputational physicists with members fromaround the world, the Division of ComputationalPhysics should also strive to promote internationalconnections and to widen the appeal of itsmeetings to a worldwide audience. As a member-at-large, I would be able to contribute experiencewith and ties between the computational physicscommunities in Europe, Asia and the UnitedStates.

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Oriol T. Valls is a Professor ofPhysics at the University ofMinnesota and a Fellow of theMinnesota SupercomputerInstitute. He earned hisundergraduate degree at theUniversity of Barcelona, and hisPh.D. in Physics at BrownUniversity in 1975. He was thena postdoctoral Fellow at theUniversity of Chicago’s James Frank Instituteuntil 1977, when he was named a Miller Fellowat the University of California, Berkeley. Hejoined the Minnesota Physics Department facultyin 1978 as an AssistantProfessor, and became a full Professor in 1988.He was appointed a fellow of the MinnesotaSupercomputer Institute in 1989. He was aVisiting Professor at Argonne NationalLaboratory and (three times) at the University ofParis, Orsay. He was elected a Fellow of theAmerican Physical Society in 1998. He is theauthor of well over 100 articles in several areasof Condensed Matter Physics: hiscomputationally oriented work includes paperson phase transitions, spinodal decomposition influids, dynamics of glassy systems, finite sizeeffects in normal and superconductor systems,nonlinear electrodynamics of unconventionalsuperconductors, and, most recently, the phasediagram of superconducting vortex systems inthe presence of pinning, and exact numericalsolution of the Bogoliubov-DeGennes equationsfor Ferromagnet-Superconductorheterostructures.

Candidate statement: Computational Physics isnow a well-established “third branch” of Physics,on a par with Theory and Experiment and havingdeep connections to both. I view as the chiefobjectives of the DCOMP to organize the APSmembers in this area, to help disseminate theirwork and propagate their methodologies, and tohelp recruit and train the new members of theprofession, particularly as students are arrivingnow with much stronger computationalexperience and skills. I look forward to serving theDivision in these endeavors. BecauseComputational Physics is so young, it is stillunified: DCOMP is unique; there is no division ofTheoretical Physics or of Experimental Physics inthe APS. Nearly all members of DCOMP alsobelong to another APS Division (CondensedMatter in my case) which encompasses the subjectof their research. But nevertheless, inComputational Physics we can talk to each otheracross subfields, and therefore we provide one ofthe vital links that helps keep Physics whole. Wehave our own meetings and also activities withother Divisions, such as the DCOMP sponsoredsessions at the Condensed Matter March meeting.Both kinds of activities should be fostered.

It is essential to the vitality of Physics that boththis unity and the connections that are reflected inthese multiple memberships be continued andenhanced.

Modern Challenges for Lattice Gauge Theory

Kavli Institute for Theoretical PhysicsJanuary 10–April 1, 2005Last week is a conference; seehttp://online.itp.ucsb.edu/online/ for moreinformation

VECPAR'2006

7th International Meeting on High PerformanceComputing for Computational Sciencehttp://vecpar.fe.up.pt/2006/Rio de Janeiro, BrazilJuly, 10–12, 2006

The DCOMP Home Page(www.aps.org/units/dcomp/) providesinformation about the division's leadership,policies, and activities. It also contains thedivision’s archive, listings of domestic andinternational meetings, information on DCOMPfellows, prizes and awards, and publications.Please send your additions, corrections andimprovements to the DCOMP Webmaster, AmyYoung, [email protected].

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DCOMP - APS Physics · DCOMP election this year is unusual in that we will be voting for someone to replace Bob as ... Dr. Artem R. Oganov, Laboratory of Crystallography Theoretical