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Journal of Chemical Theory and Computation|May 24, 2021
Efficient Four-Component Dirac-Coulomb-Gaunt Hartree-Fock in the Pauli Spinor RepresentationShichao Sun, Torin F Stetina, Tianyuan Zhang, et al.Journal of Chemical Theory and Computation|August 19, 2022
Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer QubitsAshutosh Kumar, Ayush Asthana, Conner Masteran, et al.The Journal of Chemical Physics|April 13, 2026
SeQuant framework for symbolic and numerical tensor algebra. I. Core capabilitiesBimal Gaudel, Robert G Adam, Ajay Melekamburath, et al.The Journal of Chemical Physics|December 6, 2006
CVRQD ab initio ground-state adiabatic potential energy surfaces for the water moleculePaolo Barletta, Sergei V Shirin, Nikolai F Zobov, et al.The Journal of Chemical Physics|January 7, 2005
HEAT: High accuracy extrapolated ab initio thermochemistryAttila Tajti, Péter G Szalay, Attila G Császár, et al.The Journal of Chemical Physics|June 16, 2023
Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theoryDavid B Williams-Young, Andrey Asadchev, Doru Thom Popovici, et al.Physical Chemistry Chemical Physics : PCCP|October 22, 2020
Quantum simulation of electronic structure with a transcorrelated Hamiltonian: improved accuracy with a smaller footprint on the quantum computerMario Motta, Tanvi P Gujarati, Julia E Rice, et al.Journal of Computational Chemistry|April 11, 2007
PSI3: an open-source Ab Initio electronic structure packageT Daniel Crawford, C David Sherrill, Edward F Valeev, et al.The Journal of Chemical Physics|August 6, 2020
Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structureChong Peng, Cannada A Lewis, Xiao Wang, et al.Nature Communications|April 7, 2023
Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistrySeunghoon Lee, Joonho Lee, Huanchen Zhai, et al.Pageof 9