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Journal of Chemical Theory and Computation|March 26, 2026
SAP-X2C: Optimally-Simple Two-Component Relativistic Hamiltonian with Size-Intensive Picture ChangeKshitijkumar A Surjuse, Edward F ValeevJournal of Chemical Theory and Computation|October 25, 2025
Physics-Driven Construction of Compact Primitive Gaussian Density Fitting Basis SetsKshitijkumar A Surjuse, Edward F ValeevJournal of Chemical Theory and Computation|September 10, 2025
Slimmer Geminals For Accurate F12 Electronic Structure ModelsSamuel R Powell, Kshitijkumar A Surjuse, Bimal Gaudel, et al.Physical Chemistry Chemical Physics : PCCP|February 8, 2024
Economical quasi-Newton unitary optimization of electronic orbitalsSamuel A Slattery, Kshitijkumar A Surjuse, Charles C Peterson, et al.The Journal of Physical Chemistry. A|July 29, 2024
Relativistic Coupled Cluster with Completely Renormalized and Perturbative Triples CorrectionsStephen H Yuwono, Run R Li, Tianyuan Zhang, et al.Physical Chemistry Chemical Physics : PCCP|December 14, 2007
Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigationEdward F ValeevThe Journal of Chemical Physics|January 4, 2007
Combining explicitly correlated R12 and Gaussian geminal electronic structure theoriesEdward F ValeevThe Journal of Physical Chemistry. A|October 13, 2025
Implementation of McMurchie-Davidson Algorithm for Gaussian AO Integrals Suited for SIMD ProcessorsAndrey Asadchev, Edward F ValeevPhysical Chemistry Chemical Physics : PCCP|May 8, 2012
Hybrid one-electron/many-electron methods for ionized states of molecular clustersJinmei Zhang, Edward F ValeevThe Journal of Chemical Physics|June 27, 2024
3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processorsAndrey Asadchev, Edward F ValeevPageof 9