Efficient implementation of the interacting quantum atoms energy partition of the second‐order Møller–Plesset energy

• Published in: Journal of computational chemistry Vol. 41; no. 13; pp. 1234 - 1241
• Main Authors: Casals‐Sainz, José Luis, Guevara‐Vela, José Manuel, Francisco, Evelio, Rocha‐Rinza, Tomás, Martín Pendás, Ángel
• Format: Journal Article
• Language: English
• Published: Hoboken, USA John Wiley & Sons, Inc 15-05-2020; Wiley Subscription Services, Inc
• Subjects: Correlation; Decomposition; electronic correlation; interacting quantum atoms; MP2; Partitions; electronic correlation; MP2; interacting quantum atoms
• ISSN: 0192-8651; 1096-987X
• DOI: 10.1002/jcc.26169

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.
An efficient implementation of the IQA/MP2 energy decomposition is presented. Improvements allow for real space analyses of the MP2 correlationenergy for medium size molecules using moderate computational resources.