Abstract

We present a review of extended Lagrangian Born–Oppenheimer molecular dynamics and its most recent development. The molecular dynamics framework is first derived for general Hohenberg–Kohn density functional theory and it is then presented in explicit forms for thermal Hartree–Fock theory using a density matrix formalism, for self-consistent charge density functional tight-binding theory, and for general non-linear charge relaxation models that can be designed and optimized using modern machine learning methods. Our intention is to give a self-contained but brief and hopefully pedagogical presentation.

Graphic abstract

中文翻译：

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扩展拉格朗日玻恩-奥本海默分子动力学：从密度泛函理论到电荷弛豫模型

摘要

我们回顾了扩展的拉格朗日波恩-奥本海默分子动力学及其最新发展。分子动力学框架首先是为一般 Hohenberg-Kohn 密度泛函理论推导出来的，然后它以使用密度矩阵形式的热 Hartree-Fock 理论、自洽电荷密度泛函紧束缚理论和一般可以使用现代机器学习方法设计和优化的非线性电荷弛豫模型。我们的目的是提供一个独立但简短且希望具有教学意义的介绍。

图形摘要