Pair-Density Functional Theory Based on the Spin-Projected Unrestricted Hartree-Fock Method.

IF 5.7 1区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Chemical Theory and Computation Pub Date : 2025-06-09 DOI:10.1021/acs.jctc.5c00392

Shirong Wang, Xin Xu

引用次数: 0

Abstract

Spin-projected unrestricted Hartree-Fock (SUHF) theory is a valuable method that effectively addresses static correlation. To further enhance its accuracy, it is important to augment it with dynamic correlation. Based on SUHF theory, we propose a pair-density functional theory, namely, SU-PDFT, which formally follows the concept of multiconfiguration pair-density functional theory (MC-PDFT). SU-PDFT shows comparable accuracy to MC-PDFT but avoids the issue of the exponential scaling of the multiconfiguration (MC) approach. The hybrid version of SU-PDFT with one or two parameters is also developed, displaying further improved accuracy.

查看原文本刊更多论文

基于自旋投影不受限制Hartree-Fock方法的对密度泛函理论。

自旋投影不受限制Hartree-Fock （SUHF）理论是一种有效解决静态相关问题的有价值的方法。为了进一步提高其准确性，需要对其进行动态相关的增强。基于SUHF理论，我们提出了一种对密度泛函理论，即SU-PDFT，它正式继承了多组态对密度泛函理论（MC-PDFT）的概念。SU-PDFT显示出与MC- pdft相当的精度，但避免了多构型（MC）方法的指数缩放问题。还开发了具有一个或两个参数的SU-PDFT混合版本，显示出进一步提高的精度。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Journal of Chemical Theory and Computation 化学-物理：原子、分子和化学物理

CiteScore

9.90

自引率

16.40%

发文量

568

审稿时长

1 months

期刊介绍： The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.