A local Fock-exchange potential in Kohn-Sham equations.
A local Fock-exchange potential in Kohn-Sham equations.
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Kohn-Sham 方程中的局部 Fock 交换势。
DOI：
10.1088/1361-648x/29/4/04lt01
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发表时间：
2017
期刊：
影响因子：
--
通讯作者：
Hollins TW
中科院分区：
文献类型：
--
作者：
Hollins TW
我们推导并使用局域势来表示电子单粒子方程中的Fock交换算符。这种局域Fock交换(LFX)势与密度泛函理论(DFT)中的精确交换(EXX)势非常相似。两种势(LFX和EXX)的实际软件实现为各种系统(半导体、过渡金属氧化物)提供了稳健和准确的结果，其中Hartree-Fock和流行的DFT近似通常是失败的。这包括传统上被认为定性地不能用于忽略相关性的计算的例子。
We derive and employ a local potential to represent the Fock exchange operator in electronic single-particle equations. This local Fock-exchange (LFX) potential is very similar to the exact exchange (EXX) potential in density functional theory (DFT). The practical software implementation of the two potentials (LFX and EXX) yields robust and accurate results for a variety of systems (semiconductors, transition metal oxides) where Hartree–Fock and popular approximations of DFT typically fail. This includes examples traditionally considered qualitatively inaccessible to calculations that omit correlation.