Nonadiabatic Time Dependent Density Functional Theory and fast nonlinear dynamics of quantum many-body systems

非绝热时变密度泛函理论和量子多体系统的快速非线性动力学

• 批准号: 35327641
• 负责人: Professor Dr. Oleg Pankratov
• 金额: --
• 依托单位: Lehrstuhl für Theoretische Festkörperphysik
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2007
• 资助国家: 德国
• 起止时间: 2006-12-31 至 2010-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/35327641?language=en
• 关键词: Nonadiabatic; Time; Dependent; Density; Functional

The project is aimed at a development and numerical implementation of new nonadiabatic approximations in Time Dependent Density Functional Theory (TDDFT). The description of nonadiabadic exchange-correlation (xc) effects is based on our recent advances in formulating the nonequilibrium many-body problem from the point of view of a co-moving observer in a local Lagrangian frame. This concept allows to account for the xc memory effects and thus to overcome a long standing problem of ultranon-locality in TDDFT. In this project TDDFT in a co-moving frame will be reformulated in the most general form, which operates with only one basic variable - the deformation tensor, and describes xc effects in terms of an effective vector potential. The main focus of the present proposal is a numerical implementation and applications of the Lagrangian (geometric) formulation of TDDFT to selected model systems. Numerical simulations of nonlinear many-electron dynamics beyond adiabatic approximation will be performed for quantum nanostructures, defects, and surfaces of semiconductors.

该项目旨在开发和数值实现瞬态密度泛函理论 (TDDFT) 中的新非绝热近似。非绝热交换相关（xc）效应的描述基于我们从局部拉格朗日框架中共同移动观察者的角度制定非平衡多体问题的最新进展。这个概念可以解释 xc 记忆效应，从而克服 TDDFT 中长期存在的超非局部性问题。在这个项目中，联动坐标系中的 TDDFT 将以最通用的形式重新表述，该形式仅使用一个基本变量（变形张量）进行操作，并以有效矢量势的形式描述 xc 效应。本提案的主要重点是 TDDFT 的拉格朗日（几何）公式在选定模型系统中的数值实现和应用。将对量子纳米结构、缺陷和半导体表面进行超越绝热近似的非线性多电子动力学的数值模拟。