Århus

Uppsala

Daresbury

Le MansParis

Dresden

Nijmegen

psi-k f-electron

Rutgers

psi-k f-electron

Ab-initio computation of electronic properties of f-electron materials

a) Application of existing methodology to scientific problems of high priority

b) Development of new methodology for improved description of f-electron materials

- f-electrons are difficult- vitamins of real materials

ψk

Psi-k Network (ESF)

Electronic structure theory

RTN: Psi-k f-electron

RTN: Exciting

RTN: Magnetoelectronics

NewsletterWorkshops

Psik2005 Conference

Science ReviewScience Review

Work Plan

1. Methodological developments

2. Actinides (Z ≥ 90)

3. Rare earth systems (Z=58,..,70)

4. Surface magnetism

5. Workshops

6. Newsletter and homepage

Work Plan

1. Methodological developments– Dynamical Mean Field Theory– Local Self-Interaction Correction– Relativistic Full Potential Local Orbital– LDA+U, non-collinear magnetism

2. Actinides

3. Rare earth systems

4. Surface magnetism

DMFTbath

imp

solidG

1

bathG

bathG

1

solidG= +

imp

solid

)(imp

bath

imp

bathG

•Hubbard model•PT, NCA, SPT-FLEX etc.•Quantum Monte Carlo•Exact diagonalization•Cluster

DMFT

solid

1][ impLDAsolid

HG imp

1][ impGWLDAsolid

HG imp

GW

DMFT+GW:

DMFT+LDA:

DMFT

Paris

Nijmegen Rutgers

DMFT

Århus

Daresbury

Uppsala

L-SICDaresbury

Århus

FPLODresden

Århus

Uppsala

Work Plan

1. Methodological developments

2. Actinides– Pu– Am– Np– U

3. Rare earth systems

4. Surface magnetism

PuCoGa5

δ-PuPuO2

ParisNijmegen

Rutgers

Pu

Uppsala

Actinides

DaresburyÅrhus

U, Np, Am

Dresden

Work Plan

1. Methodological developments

2. Actinides

3. Rare earth systems– Ce, optical Prop’s CexSy, Ce on Ag

– SmX, TmX– Luminescence, magneto-calorics

4. Surface magnetism

Cerium SmX

Cerium

Yb

Paris

Nijmegen

Rutgers

CeLe Mans

Rare earths

Daresbury

Århus

CexSy

Uppsala

SmX

YBCO lumin.Daresbury

Nijmegen

Århus

Nijmegen

Uppsala Dresden

Århus Daresburymagn-cal

Uppsala

Le Mans

Work Plan

1. Methodological developments

2. Actinides

3. Rare earth systems

4. Surfaces and magnetism– surface FPLO– U/ W(110)– Gd(0001), Sm(0001)

– Non-collinear magn. UO2, LaCrSb3

U/W(110)UO2

Le MansNijmegen Uppsala

Surfaces and Magnetism

DaresburyÅrhus

Dresden

Joint Publications

• 35 joint papers– 1 Science

– 5 PRL– 2 EPL – 10 PRB

• 21 postdoc publications– appr. half pre-network stuff

• Full list: //http:www.phys.au.dk/~svane/rtn.htm

Work supported in part by the European Commission Human Potential Programme under contract No. HPRN-CT-2002-00295, ’psi-k f-electron’

Training and NetworkingTraining and Networking

Århus

Midterm

Daresbury

Dresden

Nijmegen

Paris

Uppsala

Le Mans

PostDoc Employment

95.5 189222

G. Santi

M. LüdersD. Ködderitzsch

M. Däne

F. Tasnadi

L. PourovskiiA. Griechnev

F. Lechermann

S. Lebegue

L. ToorpoR. Windiks

Work Plan

1. Methodological developments

2. Actinides

3. Rare earth systems

4. Surface magnetism

5. Workshops

6. Newsletter and homepage

Network Meetings

• Workshops:• Santa Barbara: ’Realistic Theories of Correlated

Electron Materials ’, autumn 2002• Actinide Users Meeting, Karlsruhe, March 2003• EURESCO: ’ab-initio Many-Body Theory for Correlated

Electron Systems’, Trieste, August 2003• 1st annual workshop: ’The Physics of f-electrons’,

Århus, November 2003

Network Meetings, ctd.

• Workshops:

• Winter Workshop: ’The electronic structure of the

Light Actinides’, Riksgränsen, May 2004

• 2nd annual workshop: ’ Electronic Structure of

Correlated Materials’, Paris, December 2004

• Psik2005 Conference, September 2005

• Industry Workshop, 2006

Network Meetings, ctd.

• Tutorials:

• FPLO hands-on, Dresden, March 2003

UC-Davis, June 2004, 2005

• DMFT tutorial, Daresbury, June 2003

• DMFT hands-on, Hamburg, June 2005

• KKR hands-on, München, 2005

Tutorials

Network Meetings

Santa Barbara Trieste Riksgränsen Psik2005

Industry WkshpParisÅrhusKarlsruhe

Meetings

FPLO FPLOFPLO

?

DMFT

? ?

KKR

DMFT

WorkshopsDaresburyÅrhus

NewslettersDaresbury

Le MansNijmegen Uppsala Dresden Rutgers Paris

Århus CCLRC Rutgers Dresden Nijmeg Paris Uppsala Le Mans

Århus XX X X X X X

CCLRC XX XX X X

Rutgers X

Dresden X X

Nijmeg X

Paris X X XX X XX X X

Uppsala XX XXX X X XXX XX

Le Mans X

FROM

TO

Visits

Finances Finances

Network Finances

Partner Spent budget percentÅrhus 133,322 251,006 53

Daresbury 95,922 150,108 64

Dresden 68,564 199,500 34

Nijmegen 85,304 189,600 45

Paris 57,725 185,100 31

Uppsala 90,852 203,854 45

Le Mans 28,981 220,050 13

Total 560,670 1,399,218 40

Post-doc training: 43 % Time elapsed: 54 %

As of November 1st 2004

Network Finances, ctd.

Personel Networking Overhead Total

394,086 73,714 93,371 560,670

70.3 % 13.1 % 16.7 % 100 %

As of November 1st 2004

Euro