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