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

被引：0
|
作者：
Mark A. Vincent
Paul L. A. Popelier
机构：
[1] The University of Manchester,Department of Chemistry
来源：
Theoretical Chemistry Accounts | 2023年 / 142卷
关键词：
Quantum chemical topology (QCT); Interacting quantum atoms (IQA); QTAIM; Electron correlation; CCSD(T);
D O I：
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学科分类号：
摘要：
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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