Concept information
Preferred term
Hartree-Fock calculation
Definition
- In computational physics and chemistry, the Hartree–Fock (HF) method is a method of approximation for the determination of the wave function and the energy of a quantum many-body system in a stationary state. The Hartree–Fock method often assumes that the exact N-body wave function of the system can be approximated by a single Slater determinant (in the case where the particles are fermions) or by a single permanent (in the case of bosons) of N spin-orbitals. By invoking the variational method, one can derive a set of N-coupled equations for the N spin orbitals. A solution of these equations yields the Hartree–Fock wave function and energy of the system. (Wikipedia, The Free Encyclopedia, https://en.wikipedia.org/wiki/Hartree%E2%80%93Fock_method)
Broader concept
Entry terms
- Hartree approximation
- Hartree-Fock approximation
- Hartree-Fock method
- HF calculation
In other languages
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French
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calcul HF
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méthode de Hartree-Fock
URI
http://data.loterre.fr/ark:/67375/MDL-GPMQWN07-2
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