rhus

1
psi-k f-electron
Rutgers
Uppsala
Århus
Daresbury
Nijmegen
Le Mans
Dresden
Paris
2
psi-k f-electron
Ab-initio computation of electronic properties of
f-electron materials
?k

• f-electrons are difficult
• vitamins of real materials

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

• Development of new methodology for improved
  description
• of f-electron materials

3
Psi-k Network (ESF) Electronic structure
theory
RTN Psi-k f-electron
RTN Magnetoelectronics
RTN Exciting
Newsletter Workshops Psik2005 Conference
4
Science Review
5
Work Plan

• Methodological developments
• Actinides (Z 90)
• Rare earth systems (Z58,..,70)
• Surface magnetism
• Workshops
• Newsletter and homepage

6
Work Plan

• Methodological developments
• Dynamical Mean Field Theory
• Local Self-Interaction Correction
• Relativistic Full Potential Local Orbital
• LDAU, non-collinear magnetism
• Actinides
• Rare earth systems
• Surface magnetism

7
DMFT
bath
solid


8
DMFT
bath

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

9
solid
DMFT
DMFTLDA
DMFTGW
10
DMFT
L-SIC
FPLO
Paris
Daresbury
Dresden
Nijmegen
Rutgers
Århus
Århus
Århus
Uppsala
Uppsala
Daresbury
11
Work Plan

• Methodological developments
• Actinides
• Pu
• Am
• Np
• U
• Rare earth systems
• Surface magnetism

12
d-Pu
PuO2
PuCoGa5
13
Actinides
Uppsala
U, Np, Am
Pu
Rutgers
Paris
Nijmegen
Daresbury
Århus
Dresden
14
Work Plan

• Methodological developments
• Actinides
• Rare earth systems
• Ce, optical Props CexSy, Ce on Ag
• SmX, TmX
• Luminescence, magneto-calorics
• Surface magnetism

15
Yb
Cerium
Cerium
SmX
16
Rare earths
Nijmegen
Ce
CexSy
SmX
Le Mans
Århus
Paris
Rutgers
Daresbury
Uppsala
Århus
Nijmegen
Le Mans
YBCO
lumin.
Uppsala
Dresden
magn-cal
Århus
Daresbury
Daresbury
Nijmegen
Uppsala
17
Work Plan

• Methodological developments
• Actinides
• Rare earth systems
• Surfaces and magnetism
• surface FPLO
• U/ W(110)
• Gd(0001), Sm(0001)
• Non-collinear magn. UO2, LaCrSb3

18
UO2
U/W(110)
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Surfaces and Magnetism
Dresden
Le Mans
Nijmegen
Uppsala
Daresbury
Århus
20
Joint Publications

• 35 joint papers
• 1 Science
• 5 PRL
• 2 EPL
• 10 PRB
• 21 postdoc publications
• appr. half pre-network stuff
• Full list //httpwww.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
21
Training and Networking
22
PostDoc Employment
Århus
G. Santi
M. Lüders
Daresbury
D. Ködderitzsch
M. Däne
Dresden
F. Tasnadi
L. Pourovskii
Nijmegen
A. Griechnev
Paris
F. Lechermann
Uppsala
S. Lebegue
L. Toorpo
Le Mans
R. Windiks
95.5
189
222
Midterm
23
Work Plan

• Methodological developments
• Actinides
• Rare earth systems
• Surface magnetism
• Workshops
• Newsletter and homepage

24
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

25
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

26
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

27
Network Meetings
Industry Wkshp
Paris
Århus
Karlsruhe
Meetings
?
Santa Barbara
Trieste
Riksgränsen
Psik2005
DMFT
DMFT
?
?
Tutorials
FPLO
FPLO
FPLO
KKR
28
Workshops
Daresbury
Århus
Newsletters
Daresbury
Le Mans
Nijmegen
Uppsala
Dresden
Rutgers
Paris
29
Visits
FROM
TO
30
Finances
31
Network Finances
As of November 1st 2004
Post-doc training 43
Time elapsed 54
32
Network Finances, ctd.
Euro
As of November 1st 2004