GPU Acceleration of Large-Scale Full-Frequency GW Calculations.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00241
Abstract: Many-body perturbation theory is a powerful method to simulate electronic excitations in molecules and materials starting from the output of density functional theory calculations. By implementing the theory efficiently so as to run at scale… read more here.
Keywords: gpu acceleration; large scale; full frequency; scale full ... See more keywords
Constructing “Full-Frequency” Spectra via Moment Constraints for Coupled Cluster Green’s Functions
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00670
Abstract: We propose an approach to build “full-frequency” quasiparticle spectra from conservation of a set of static expectation values. These expectation values define the moments of the spectral distribution, resulting in an efficient and systematically improvable… read more here.
Keywords: coupled cluster; moment constraints; constraints coupled; full frequency ... See more keywords
Efficient full frequency GW for metals using a multipole approach for the dielectric screening
Sign Up to like & getrecommendations! Published in 2023 at "Physical Review B"
DOI: 10.1103/physrevb.107.155130
Abstract: The properties of metallic systems with important and structured excitations at low energies, such as Cu, are challenging to describe with simple models like the plasmon pole approximation (PPA), and more accurate and sometimes prohibitive… read more here.
Keywords: frequency; metallic systems; full frequency; frequency metals ... See more keywords