Hartree-Fock approximation

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Hartree-Fock approximation

[′här·trē ‚fäk ə‚präk·sə‚mā·shən]
(quantum mechanics)
A refinement of the Hartree method in which one uses determinants of single-particle wave functions rather than products, thereby introducing exchange terms into the Hamiltonian.
References in periodicals archive ?
The computation of reaction between 2,4-TDI and 1-Butanol was repeated by Hartree-Fock and MP2 method using a 6-31G(d,p) basis set.
Multiconfiguration Hartree-Fock Breit-Pauli results for [sup.
2N] implica una matriz grande, la aproximacion hecha por Hartree-Fock brinda un punto de partida mas tratable para el calculo computacional.
General Hartree-Fock method and symmetry breaking in quantum dots, Physica E 42, 606-609 (2010).
The computational cost of TD-DFT calculation is comparative to that of a Hartree- Fock- based single-excitation theory, such as, configuration interaction singles (CIS) or the time-dependent Hartree-Fock (TD-HF) method and maintains a uniform accuracy for open-shell and closed-shell systems.
Readers are assumed to have a basic understanding of quantum chemistry, including Hartree-Fock theory and correlated electronic structure methods.
Complete equilibrium geometries have been determined for both rotamers by ab initio calculations employing a variety of basis sets up to 6-311+G(2d,2p) at levels of restricted Hartree-Fock (RHF) and/or Moller Plesset (MP) to second order.
The Cowan codes are based on the Hartree-Fock approximation with some relativistic corrections [8].
Cranked Hartree-Fock Bogoliubov calculations in the Xe-Ba region.
For this edition, material on molecular spectroscopy is integrated into several chapters, and there is more emphasis on Hartree-Fock calculations and the Hartree-Fock-Roothaan method.
The Brightsen model builds on the early cluster models of the Resonating Group Structure of John Wheeler [2] and the Linus Pauling Close-Packed Spheron Model [3], which predict mathematically that the wave function of a composite nucleus can be viewed quantum mechanically as a combination of partial wave functions that correspond to the multiple ways nucleons (protons, neutrons) can be distributed into close-packed clusters, thus rejecting the standard model Hartree-Fock formalism of average field interactions between independent nucleons in nuclear shells.