International Workshop on Computational Physics and Materials Science
Progress in Computational Electronic Structure Theory
January 10-12, 2008
Gustav-Stresemann-Institut, Bonn - Bad Godesberg
Program
pdf with abstracts
Thursday, 10 January
8:45
Welcome
chair
R. Needs
9:00
S. Zhang
Recent progress in auxiliary-field electronic-structure methods
9:50
J. Toulouse
Optimization of quantum Monte Carlo wave functions by energy minimization
10:40
Coffee
11:00
M. Casula
Diffusion Monte Carlo methods with non-local potentials
11:50
A. Rubtsov
Continuous time QMC methods: applications for DMFT and beyond
12:40
Lunch
chair
X. Gonze
14:30
M. Bernasconi
Adsorption, diffusion, and decomposition of silyl radicals at clean and hydrogenated Si(100) surfaces by ab-initio simulations
15:20
L. Genovese
Daubechies wavelets as a basis set for density functional pseudopotential calculations: the BigDFT project
16:10
Coffee
16:40
J. Behler
Non-adiabatic effects in the oxygen dissociation at the Al(111) surface
17:30
D. Alfé
Absolute rate of thermal desorption from first principles simulations
18:20
Close
18:30
Poster session
20:00
Dinner
Friday, 11 January
chair
X. Gong
9:00
A. Marini
Ab-initio finite temperature excitons
9:50
O. Pulci
Optical spectrum of water: many-body perturbation theory meets molecular dynamics
10:40
Coffee
11:00
R. Gebauer
A Lanczos-based recursion scheme for the direct calculation of optical spectra in TD-DFT
11:50
M. Verstraete
The GW space-time formalism at finite temperature for metallic systems
12:40
Lunch
chair
D. Vanderbilt
14:30
S. Savrasov
Are self-energies local? Insights from LDA+DMFT and GW+DMFT
15:20
M. Potthoff
Lanczos-based cluster methods for strongly correlated electron systems
16:10
Coffee
16:40
F. Aryasetiawan
Calculating the Hubbard U from first principles: constrained RPA
17:30
I. Souza
Wannier interpolation and its application to the calculation of anomalous Hall conductivity
18:20
Close
20:00
Conference Dinner
Saturday, 12 January
chair
M. Gillan
9:00
A. Lichtenstein
Spectral density functionals: LDA+DMFT
9:50
K. Haule
Modeling the localized-to-itinerant electronic transition in the heavy Fermion system CeIrIn
5
10:40
Coffee
11:00
R. Pentcheva
Compensation mechanisms and functionality of perovskite interfaces
11:50
R. Valenti
Orbital order in the frustrated spinel ZnV
2
O
4
12:40
Lunch