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Adapted Gaussian basis sets for atoms from Li through Xe generated with the generator coordinate Hartree-Fock method
(2001-12)
Utiliza-se o método coordenada geradora Hartree-Fock para gerar bases Gaussianas adaptadas para os átomos de Li (Z=3) até Xe (Z=54). Neste método, integram-se as equações de Griffin-Hill-Wheeler-Hartree-Fock através da ...
Multiplicity, Instability, and SCF Convergence Problems in Hartree???Fock Solutions
(International Journal of Quantum Chemistry, 2000)
Modelagem e Simulação Computacional das propriedades estruturais, eletrônicas e constantes elásticas do ZnO
(Universidade Estadual Paulista (Unesp), 2009)
The electronic, structural properties and elastic constants of the wurtzite phase of zinc oxide, ZnO, was investigated using computer simulation at Density Functional Theory level, with B3LYP hybrid functional and Hartree-Fock ...
The generator coordinate method in the unrestricted Hartree-Fock formalism
(WILEY-BLACKWELLMALDEN, 2013-08-02)
The generator coordinate method was implemented in the unrestricted Hartree-Fock formalism. Weight functions were built from Gaussian generator functions for 1s, 2s, and 2p orbitals of carbon and oxygen atoms. These weight ...
A Simplified Route To Obtain The Hartree And Hartree-fock Equations
(SOC BRASILEIRA QUIMICASAO PAULO, 2015)
RPA relativística para ressonâncias gigantes isovetoriais
(Universidade Estadual Paulista (Unesp), 1994)
Hartree-Fock ground state of the two-dimensional electron gas with Rashba spin-orbit interaction
(American Physical Society, 2008-07)
We search for the uniform Hartree-Fock ground state of the two-dimensional electron gas formed in semiconductor heterostructures including the Rashba spin-orbit interaction. We identify two competing quantum phases: a ...