Speaker
Roi Baer
(Fritz Haber Research Center and the Institute of Chemistry, The Hebrew University of Jerusalem )
Description
Stochastic vector computational approaches for the electronic structure of extended condensed matter systems help reduce algorithmic complexity, facilitate efficient parallelization, simplify computational tasks, accelerate calculations, and diminish memory requirements. The electronic density is estimated by a stochastic process that samples the Kohn-Sham eigenstate contribution according to the Fermi Dirac occupation, completely avoiding the actual calculation of eigenstates. The method is expected to be especially useful for finite-temperature density functional-based molecular dynamics calculations. We also discuss the use of stochastic approaches for estimating quasiparticle energies within the G0W0 approximaiton.
Primary author
Roi Baer
(Fritz Haber Research Center and the Institute of Chemistry, The Hebrew University of Jerusalem )
