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Discrete generator coordinate: Symmetry restoration in finite-dimensional spaces
(1999-12-01)
Group theoretical-based techniques and fundamental results from number theory are used in order to allow for the construction of exact projectors in finite-dimensional spaces. These operators are shown to make use only of ...
Discrete generator coordinate: Symmetry restoration in finite-dimensional spaces
(1999-12-01)
Group theoretical-based techniques and fundamental results from number theory are used in order to allow for the construction of exact projectors in finite-dimensional spaces. These operators are shown to make use only of ...
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 ...
Collective Hamiltonians in the generator coordinate method: Isoscalar monopole vibrations in light spherical nuclei
(1981-01-01)
A procedure for constructing a collective Hamiltonian for a given nuclear collective motion is developed from the generator coordinate method. The procedure is based on the construction of a collective subspace of the ...
Ab initio study of high tridymite by the formalism generator coordinate Hartree-Fock
(Elsevier B.V., 1999-05-18)
The Generator Coordinate Hartree-Fock (GCHF) Method is applied to generate extended 14s 8p and 17s 11p Gaussian basis sets for the atoms O and Si, respectively. The role of the weight functions in the assessment of the ...
Ab initio study of high tridymite by the formalism generator coordinate Hartree-Fock
(Elsevier B.V., 1999-05-18)
The Generator Coordinate Hartree-Fock (GCHF) Method is applied to generate extended 14s 8p and 17s 11p Gaussian basis sets for the atoms O and Si, respectively. The role of the weight functions in the assessment of the ...
The generator coordinate method for a reaction coordinate coupled to a harmonic oscillator bath
(American Institute of Physics (AIP), 1998-09-08)
This paper investigates the usefulness of the generator coordinate method (GCM) for treating the dynamics of a reaction coordinate coupled to a bath of harmonic degrees of freedom. Models for the unimolecular dissociation ...
The generator coordinate method for a reaction coordinate coupled to a harmonic oscillator bath
(American Institute of Physics (AIP), 1998-09-08)
This paper investigates the usefulness of the generator coordinate method (GCM) for treating the dynamics of a reaction coordinate coupled to a bath of harmonic degrees of freedom. Models for the unimolecular dissociation ...
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 ...