Institute for Theory and Computation in Molecular and Materials Sciences

Theory, Computation, and Modeling for Novel Materials and Molecules

Quantum Theory Project

Presented by:Samuel B. TrickeyProfessor, Physics and Chemistry DepartmentsDirector QTP

6 Chemistry Faculty4 Physics Faculty1 Resident Adjunct4.5 FTE staff6-10 Postdocs12-15 Graduate students1-3 Undergraduate Students2-3 Senior Visitors3 Industrial Affiliates (Aces-QC, Hypercube)

Who We Are

QTP is an interdisciplinary, international research group specializing in

Quantum Chemistry

Theoretical Chemical Physics

Materials Simulations

Algorithms and software for the foregoing

QTP is the world's largest academic group in computational and theoretical chemical physics and quantum chemistry.

What We Do

Working across the traditional boundary between Physics and Chemistry is increasingly important for progress in nano-scale systems, molecular-scale biology, and new materials. QTP overcomes that barrier with:

Dual appointments for facultyTeaching interdisciplinary graduate coursesMembers from both disciplines on graduate

students committees Projects which provide a research opportunity for

undergraduatesOur large-scale computing laboratoryThe Sanibel SymposiumExternal funding of over $1 million/yr

How We Do It

Sanibel Symposium6 day annual meetingabout 300 participants

Pan American Workshop2 day, biennial meetingalternates between US and Mexicoabout 60 participants

Other meetings and shortcourses (e.g. Werner Brandt, Coupled Cluster Theory and Electron Correlation, Theoretical Chemistry in Biology, Swedish-American Symposium on the Foundations of Quantum Theory in Chemistry, Molecular Physics, and Biology, Z-Fest, etc.)Website for more information, research summaries, history, etc:

http://www.qtp.ufl.edu

MEETINGS

Rodney J. Bartlett, Graduate Research Professor in Chemistry and Physics, is primarily interested in developing the theory and application of first principle electronic structure theory for molecules.

Hai-Ping Cheng, Associate Professor in Physics and Chemistry, aims her main research at simulation of properties of large clusters and surface effects.

Erik Deumens, Scientist in Chemistry and Physics and manager of the J. C. Slater Computing Laboratory, which is the shared computational facility of QTP. His main research interest is in structured software design and time-dependent studies of the interaction of electrons and nuclei in molecules using the Electron Nuclear Dynamics method.

Frank E. Harris, Resident Adjunct Professor in Chemistry, focuses on applied mathematics, specifically new methods and algorithms (or major improvements) for electronic structure calculations and simulations of materials.

Faculty

Jeffrey L. Krause, Associate Professor in Chemistry and Physics, does research in quantum molecular dynamics of laser controlled experiments, in particular laser-controlled bond breaking.

David A. Micha, Professor in Chemistry and Physics, directs his research toward the theoretical and computational aspects of many-body collision theory, quantum molecular dynamics, many-electron description of time-dependent molecular phenomena, and statistical mechanics of response and rate processes.

Henk J. Monkhorst, Professor in Physics and Chemistry, is working primarily on innovative forms of controlled nuclear fusion

N. Yngve Öhrn, Professor in Chemistry and Physics, is studying time-dependent descriptions of the interaction between electrons and nuclei using the Electron Nuclear Dynamics method and the theory of propagators. He is currently the organizing coordinator for the Sanibel Symposium.

Faculty Faculty

Adrian E. Roitberg, Assistant Scientist in Chemistry, is working onaccurate calculations of biologically relevant molecular systems and processes using proven methods from Quantum Mechanics, Statistical Mechanics and Molecular Dynamics. He is also interested in advanced visualization.

John R. Sabin, Professor in Physics and Chemistry, is working onthe interaction between high energy radiation and matter, in particular the stopping power of materials. He has also served as Director for Information Resources and Technologies at the College of Liberal Arts and Sciences since January 1998.

Samuel B. Trickey, Professor in Physics and Chemistry, is the current director of QTP. He served 5 years as Executive Director, Information Technologies and Services for U. Florida (1991-1996). His main research interest is in Density Functional Theory, especially applied to thin films, to solids at high pressure, and multi-scale simulations.

Faculty

Configuration of XENA IDecommissioned, November 2002

Configuration of XENA II192 nodes, each with: 135 MHz POWER2SC CPU, 1 GB of RAM and 9 GB of disk space.

All nodes are connected by a 150 MB/sec full duplex, redundant path SP switch. The system has 420 GB of global storage consisting of 192 2.2 GB disks on 16 SSA controllers made available to each node through the SP switch as a GPFS (general parallel file system).

Configuration of XENA III127 nodes each with: 160 MHz POWER2 Super Chip CPU, 512 MB RAM, 9 GB disk, 150 MB/sec SP Switch.

The system has 1.4 TB of global SSA disk storage in 3 racks with 20 drawers, each with 16 4.5 GB disks accessible through 16 SSA 80 MB/s adapters.

J.C. Slater Computing Lab - XENA Project

The lab was created in the Spring of 2001 with two major funding sources:

IBM Shared University Research (plus University matching) award to Professor Hai-Ping Cheng as P.I provided nine RS/6000 workstations.

NSF Major Research Instrumentation award to Professor Sam Trickey as P.I. and Professors Chris Stanton, Hai-Ping Cheng and Jeff Krause as co-P.I.’s with matching provided the 3D ImmersaDesk visualization screen and the SGI Onyx 2000.

The lab is for use by Physics and QTP researchers with a focus on simulation of clusters, surfaces, and large molecules and on visualization of such systems.

The lab can also be used for training and advanced classes on simulation and programming methods.

J.C. Slater Computing Lab - Visualization Project