IQA analysis of the two-particle density matrix: chemical insight and computational efficiency

IF 1.6 4区化学 Q4 CHEMISTRY, PHYSICAL

Theoretical Chemistry Accounts Pub Date : 2023-10-26 DOI:10.1007/s00214-023-03057-x

Mark A. Vincent, Paul L. A. Popelier

引用次数: 0

Abstract

Abstract The interacting quantum atoms (IQA) method offers a rigorous and minimal route to calculate atomic electron correlation energies from the two-particle density matrix (2PDM). The price paid is that this method is very time-consuming. However, employing CCSD and CCSD(T), we explore several approaches to speed up such calculations. We make the pivotal observation that the removal, from the true 2PDM, of both the Hartree–Fock part of the 2PDM and an approximate 2PDM (Müller) dramatically reduces the size of the quadrature grid needed to obtain accurate energies.

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双粒子密度矩阵的IQA分析:化学洞察力和计算效率

相互作用量子原子(IQA)方法提供了从两粒子密度矩阵(2PDM)计算原子电子相关能的一种严格和最小的方法。这种方法的代价是非常耗时。然而，利用CCSD和CCSD(T)，我们探索了几种加速此类计算的方法。我们做出了关键的观察，即从真正的2PDM中去除2PDM的Hartree-Fock部分和近似的2PDM (m ller)，大大减少了获得精确能量所需的正交网格的大小。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Theoretical Chemistry Accounts 化学-物理化学

CiteScore

3.40

自引率

0.00%

发文量

审稿时长

3.8 months

期刊介绍： TCA publishes papers in all fields of theoretical chemistry, computational chemistry, and modeling. Fundamental studies as well as applications are included in the scope. In many cases, theorists and computational chemists have special concerns which reach either across the vertical borders of the special disciplines in chemistry or else across the horizontal borders of structure, spectra, synthesis, and dynamics. TCA is especially interested in papers that impact upon multiple chemical disciplines.