.png){kind=icon}
返回
Linear Response Equations Revisited: A Simple and Efficient Iterative Algorithm
.png){kind=icon}
OA
AI
DOI：10.1021/acs.jctc.3c00989.png)
.png){kind=icon}
.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
We present an algorithm to solve the linear response equations for Hartree-Fock, Density Functional Theory, and the Multiconfigurational Self-Consistent Field method that is both simple and efficient. The algorithm makes use of the well-established symmetric and antisymmetric combinations of trial vectors but further orthogonalizes them with respect to the scalar product induced by the response matrix. This leads to a standard, symmetric block eigenvalue problem in the expansion subspace that can be solved by diagonalizing a symmetric, positive definite matrix half the size of the expansion space. Numerical tests showed that the algorithm is robust and stable.
Keyword:
MINIMIZATION PRINCIPLES
EXCITATION-ENERGIES
POLARIZABILITIES
APPROXIMATION
STATE
AI总结
对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。
期刊
IF:
5.5
论文数:
1.1W
被引数:
5.4W
机构
引用论文
.png){kind=icon}
分享收藏An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules用于计算大分子激发能的时变密度泛函理论的有效实现
PREAI
分享收藏
查看更多内容