International Workshop on Computational Physics and Materials Science

Progress in Computational Electronic Structure Theory

January 10-12, 2008
Gustav-Stresemann-Institut, Bonn - Bad Godesberg


pdf with abstracts

Thursday, 10 January
chairR. Needs
9:00S. Zhang Recent progress in auxiliary-field electronic-structure methods
9:50J. Toulouse Optimization of quantum Monte Carlo wave functions by energy minimization
11:00M. Casula Diffusion Monte Carlo methods with non-local potentials
11:50A. Rubtsov Continuous time QMC methods: applications for DMFT and beyond
chairX. Gonze
14:30M. Bernasconi Adsorption, diffusion, and decomposition of silyl radicals at clean and hydrogenated Si(100) surfaces by ab-initio simulations
15:20L. Genovese Daubechies wavelets as a basis set for density functional pseudopotential calculations: the BigDFT project
16:40J. Behler Non-adiabatic effects in the oxygen dissociation at the Al(111) surface
17:30D. Alfé Absolute rate of thermal desorption from first principles simulations
18:30Poster session
Friday, 11 January
chairX. Gong
9:00A. Marini Ab-initio finite temperature excitons
9:50O. Pulci Optical spectrum of water: many-body perturbation theory meets molecular dynamics
11:00R. Gebauer A Lanczos-based recursion scheme for the direct calculation of optical spectra in TD-DFT
11:50M. Verstraete The GW space-time formalism at finite temperature for metallic systems
chairD. Vanderbilt
14:30S. Savrasov Are self-energies local? Insights from LDA+DMFT and GW+DMFT
15:20M. Potthoff Lanczos-based cluster methods for strongly correlated electron systems
16:40F. Aryasetiawan Calculating the Hubbard U from first principles: constrained RPA
17:30I. Souza Wannier interpolation and its application to the calculation of anomalous Hall conductivity
20:00Conference Dinner
Saturday, 12 January
chairM. Gillan
9:00A. Lichtenstein Spectral density functionals: LDA+DMFT
9:50K. Haule Modeling the localized-to-itinerant electronic transition in the heavy Fermion system CeIrIn5
11:00R. Pentcheva Compensation mechanisms and functionality of perovskite interfaces
11:50R. Valenti Orbital order in the frustrated spinel ZnV2O4