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单词 Self consistent field
释义

Self consistent field

中文百科

哈特里-福克方程 Hartree–Fock method

(重定向自Self consistent field)

哈特里-福克方程序(英语:Hartree–Fock equation),又称为HF方程,是一个应用变分法计算多电子系统波函数的方程序,是量子物理、凝聚态物理学、量子化学中最重要的方程之一。该计算思路也称为“哈特里-福克方法”(Hartree–Fock method)。

基于分子轨道理论的所有量子化学计算方法都是以HF方程为基础的,鉴于分子轨道理论在现代量子化学中的广泛应用,HF方程可以被称作现代量子化学的基石。

英语百科

Hartree–Fock method 哈特里-福克方程

(重定向自Self consistent field)
Greatly simplified algorithmic flowchart illustrating the Hartree–Fock method

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.

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更新时间:2025/6/19 8:01:43