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.
Improved pure and hybrid density functionals are allowing DFT calculations with accuracy comparable to high-level Hartree-Fock treatments, and the results of these calculations can now be evaluated by experiment.
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.