RELATIVISTIC DENSITY FUNCTIONAL FORMALISM
RELATIVISTIC DENSITY FUNCTIONAL FORMALISM
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DOI：
10.1088/0022-3719/12/15/007
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发表时间：
1979-01-01
期刊：
影响因子：
--
通讯作者：
VOSKO, SH
中科院分区：
文献类型：
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作者：
MACDONALD, AH;VOSKO, SH
Hohenberg-Kohn-Sham密度泛函形式主义的相对论推广。单粒子方程，类似于那些建议的非相对论形式主义的介绍。这些方程可以有两种形式，一种类似于狄拉克-斯莱特方程，另一种类似于狄拉克-福克相对论自洽场方程。复杂的相对论多体效应通过类似于非相对论形式主义的交换相关泛函的能量泛函包含在形式主义中。讨论了这些泛函的局域密度近似，并给出了相对论修正的显式表达式。这些修正的Breit相互作用的关系被提到。简要讨论了磁效应的相对论描述。
A relativistic generalisation of the Hohenberg-Kohn-Sham density functional formalism is presented. Single-particle equations, analogous to those suggested for the non-relativistic formalism are introduced. These equations may take two forms, one analogous to the Dirac-Slater and the other analogous to Dirac-Fock relativistic self-consistent field equations. The complicated relativistic many-body effects are included in the formalism via energy functionals analogous to the exchange-correlation functionals of the non-relativistic formalism. The local density approximation for these functionals is discussed and explicit expressions are given for relativistic corrections. The relation of these corrections to the Breit interaction is mentioned. The description of magnetic effects in the relativistic formalism is discussed briefly.