Efficient implementation of the interacting quantum atoms energy partition of the second‐order Møller–Plesset energy,Journal of Computational Chemistry

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Efficient implementation of the interacting quantum atoms energy partition of the second‐order Møller–Plesset energy
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2020-05-15 , DOI: 10.1002/jcc.26169
José Luis Casals-Sainz ₁ , José Manuel Guevara-Vela ₂ , Evelio Francisco ₁ , Tomás Rocha-Rinza ₂ , Ángel Martín Pendás ₁

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We describe an efficient implementation of the partition of the second‐order Møller–Plesset (MP2) correlation energy within the interacting quantum atoms (IQA) energy decomposition. We simplify the IQA integration bottleneck by considering only the occupied to virtual elements of the second order reduced density matrix, a procedure that reduces substantially the size of the two‐electron matrix, which has to be addressed. The algorithmic improvements described herein allow to perform the decomposition of the MP2 correlation energy for medium size molecular systems using moderate computational resources. We expect that the methods developed in this investigation will prove useful to understand electron correlation effects through a real space perspective.

中文翻译：

有效实现二阶 Møller-Plesset 能量的相互作用量子原子能量分配

我们描述了在相互作用的量子原子 (IQA) 能量分解中二阶 Møller-Plesset (MP2) 相关能量分配的有效实现。我们通过仅考虑二阶减少密度矩阵的虚拟元素的占用来简化 IQA 集成瓶颈，该过程大大减少了必须解决的双电子矩阵的大小。本文所述的算法改进允许使用中等计算资源对中等大小分子系统执行 MP2 相关能量的分解。我们预计本次调查中开发的方法将证明有助于通过真实空间的角度理解电子相关效应。

更新日期：2020-05-15

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