The numerical evaluation of Slater integrals on graphics processing units
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26968
Abstract: This article presents SlaterGPU, a graphics processing unit (GPU) accelerated library that uses OpenACC to numerically compute Slater‐type orbital (STO) integrals. The electron repulsion integrals (ERI) are computed under the RI approximation using the Coulomb… read more here.
Keywords: numerical evaluation; integrals graphics; slater; evaluation slater ... See more keywords
Quantum Monte Carlo simulations using Slater-Jastrow-backflow wave function
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DOI: 10.1016/j.comptc.2020.112978
Abstract: Abstract Diffusion Quantum Monte-Carlo computations of the ground state energies of the Li, Li−, Be, Be+, B and B+ species are reported. We use trial wave function of four types: single determinant Slater-Jastrow, single determinant… read more here.
Keywords: determinant; slater jastrow; quantum monte; jastrow backflow ... See more keywords
Application of the Slater criteria to localize invariant tori in Hamiltonian mappings.
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DOI: 10.1063/5.0103427
Abstract: We investigate the localization of invariant spanning curves for a family of two-dimensional area-preserving mappings described by the dynamical variables I and θ by using Slater's criterion. The Slater theorem says there are three different… read more here.
Keywords: slater; criteria localize; localize invariant; application slater ... See more keywords