Workshop on the FP-LMTO method and DMFT for correlation effects in solids

26-30 August 2013
Hanasaari Cultural Centre for Sweden and Finland, Espoo, Finland

 

Description

A workshop on density functional theory (DFT) and dynamical mean-field theory (DMFT) as implemented in the full-potential linear muffin-tin orbital (FP-LMTO) code RSPt. The workshop has a strong emphasis on tutorials and hands-on sessions at the computer to familiarize participants with the computational methods, particularly emphasizing problems concerning magnetism, heavy elements and strong-correlation physics within the LDA+DMFT framework. LDA+DMFT has been applied with great success to a wide set of problems particularly to compounds containing magnetic transition metals, lanthanides and actinides, where often both correlation and relativistic effects need to be addressed.

This workshop aims to bring these more advanced methods to a larger circle of DFT practitioners not in immediate contact with groups where development takes place. The participants will get the opportunity to present their own work, primarily in oral presentations, although arrangements for posters can be made on request.

Tutorials

The intended target group for the tutorials is PhD students and researchers interested in learning to handle these techniques. Some previous knowledge of DFT-based methods is an advantage, but not essential. Participants in the tutorial sessions will also be encouraged to bring own research problems suitable for the course to get guidance with setting them up with RSPt. Additional problems will be provided for further in-depth study and a course certificate can be provided for students who complete these.

Registration

Registration is now closed. For other questions, please contact the organisers by e-mail (torbjorn.bjorkman ( at ) aalto.fi).

Venue

The workshop takes place at the Hanasaari cultural centre for Sweden and Finland in Espoo, with the tutorial sessions at CSC in Keilaniemi very close by. Transportation to the tutorial sessions will be arranged. The workshop participants can get accomodation at the Hansaari hotel at a discount price, contact the Hanasaari directly at sales ( at ) hanaholmen.fi and be sure to mention the FP-LMTO conference.

Programme

Monday 26

-12.00 Arrival and registration
12.00 Lunch
13.30 Opening of the workshop
14.00 A. E. Mattsson, Sandia National Laboratories: Improving the predictive power of density functional theory calculations
14.45 J. M. Wills, Los Alamos National Laboratory: Accurate calculation of materials properties using RSPt/RSPt-Dirac
15.00 Coffee
15.30 V. Havu, Aalto University: FHI-aims: an all-electron full-potential electronic structure package
16.15 L. Peters, Radboud University Nijmegen: Rare-Earth clusters: How many 4f-electrons do they have?
16.45 M. Kuisma, Tampere University of Technology: Model potential approximations for semiconductor band gaps: case GLLB-SC
17.15-17.45 T. Björkman, Aalto University: Handling your crystal structure data with CIF2Cell – Laziness has never been easier!
19.00 Dinner

Tuesday 27

9.00 A. Delin, Kungliga Tekniska Högskolan: Graphene NEMS
9.45 M. Ijäs, Aalto University: Challenges for the theoretical description of graphene-metal systems
10.15 Coffee
10.45 B. Mandal, S. N. Bose National Centre for Basic Sciences: Why is the band gap in SrMnO3 larger in the hexagonal phase than the cubic phase
11.15 S. Majumdar, Aalto University: Complex oxide materials and their application in spintronics
11.45 Lunch
13.30-17.30 Tutorials (CSC)

Wednesday 28

9.00 M. Heikkinen, Aalto University: Real-space DMFT study of finite temperature stability and dimensional crossover of exotic superfluidity in optical lattices
9.45 O. Grånäs, Uppsala University: Conserving and non-conserving approximations to solving the impurity problem: Impact on orbital magnetism and total energy properties.
10.15 Coffee
10.45 I. di Marco, Uppsala University: Recent development and future challenges in DMFT within RSPt
11.15 A. Östlin, Kungliga Tekniska Högskolan: Development of the EMTO+DMFT method
11.45 Lunch
13.30-17.30 Tutorials (CSC)
19.00 Dinner+Sauna

Thursday 29

9.00 A. Harju, Aalto University: Introduction to exact diagonalization
9.45 C. Etz, Uppsala University: Assessment for strength of electron correlations in SrRuO3
10.15 Coffee
10.45 P. Thunström, Techniche Universität Wien: Multi-orbital 2-particle Green’s function from the exact diagonalization impurity solver: Preliminary results
11.15 O. Janson, National Institute of Chemical Physics and Biophysics, Estonia: Evaluation of microscopic model parameters for magnetic insulators: a computational approach
12.00 Lunch
13.30-17.30 Tutorials (CSC)
19.00 Dinner

Friday 30

9.00 O. Eriksson, Uppsala University: Some thoughts on RSPt and electronic structure theory
9.30 Developers discussions
10.15 Coffee
10.45 Developers discussions + Tutorial cleanup
12.00 Closing of the workshop + Lunch

 

Invited speakers

Oscar Grånäs, Uppsala University
Igor di Marco, Uppsala University
Corina Etz, Uppsala University
Anna Delin, Kungliga Tekniska Högskolan
Ville Havu, Aalto University
Ari Harju, Aalto University
Miikka Heikkinen, Aalto University
Mari Ijäs, Aalto University
Ann E. Mattsson, Sandia National Laboratories
John Wills, Los Alamos National Laboratory
Patrik Thunström, Technische Universität Wien
Mikael Kuisma, Tampere University of Technology

 

Organisers

Torbjörn Björkman, Aalto University
Olle Eriksson, Uppsala University


This CECAM workshop is kindly supported by

61048_125_logo_grey CSC_KAJAANI_LOGO_RGB LOGO Hanaholmen färgAalto_EN_21_RGB_3
essence_cleanLogoPartenaireFondBlanc …and the Psi-k network.