期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 41, 期 13, 页码 1234-1241出版社
WILEY
DOI: 10.1002/jcc.26169
关键词
electronic correlation; interacting quantum atoms; MP2
资金
- Consejo Nacional de Ciencia y Tecnologia [253776]
- Fundacion para el Fomento en Asturias de la Investigacion Cientifica Aplicada y la Tecnologia [IDI-2018-000177]
- Ministerio de Ciencia e Innovacion [PGC2018-095953-B-I0]
- Universidad Nacional Autonoma de Mexico [IN205118, LANCAD-UNAM-DGTIC 250]
- European Union [PGC2018-095953-B-I00]
We describe an efficient implementation of the partition of the second-order Moller-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.
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