Download - Århus
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Århus
Uppsala
Daresbury
Le MansParis
Dresden
Nijmegen
psi-k f-electron
Rutgers
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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
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Psi-k Network (ESF)
Electronic structure theory
RTN: Psi-k f-electron
RTN: Exciting
RTN: Magnetoelectronics
NewsletterWorkshops
Psik2005 Conference
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Science ReviewScience Review
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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
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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
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DMFTbath
imp
solidG
1
bathG
bathG
1
solidG= +
imp
solid
)(imp
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bath
imp
bathG
•Hubbard model•PT, NCA, SPT-FLEX etc.•Quantum Monte Carlo•Exact diagonalization•Cluster
DMFT
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solid
1][ impLDAsolid
HG imp
1][ impGWLDAsolid
HG imp
GW
DMFT+GW:
DMFT+LDA:
DMFT
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Paris
Nijmegen Rutgers
DMFT
Århus
Daresbury
Uppsala
L-SICDaresbury
Århus
FPLODresden
Århus
Uppsala
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Work Plan
1. Methodological developments
2. Actinides– Pu– Am– Np– U
3. Rare earth systems
4. Surface magnetism
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PuCoGa5
δ-PuPuO2
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ParisNijmegen
Rutgers
Pu
Uppsala
Actinides
DaresburyÅrhus
U, Np, Am
Dresden
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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
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Cerium SmX
Cerium
Yb
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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
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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
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U/W(110)UO2
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Le MansNijmegen Uppsala
Surfaces and Magnetism
DaresburyÅrhus
Dresden
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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’
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Training and NetworkingTraining and Networking
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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
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Work Plan
1. Methodological developments
2. Actinides
3. Rare earth systems
4. Surface magnetism
5. Workshops
6. Newsletter and homepage
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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
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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
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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
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Tutorials
Network Meetings
Santa Barbara Trieste Riksgränsen Psik2005
Industry WkshpParisÅrhusKarlsruhe
Meetings
FPLO FPLOFPLO
?
DMFT
? ?
KKR
DMFT
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WorkshopsDaresburyÅrhus
NewslettersDaresbury
Le MansNijmegen Uppsala Dresden Rutgers Paris
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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
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Finances Finances
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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
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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