Efficient implementation of the interacting quantum atoms energy partition of the second‐order Møller–Plesset energy
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 re...
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| Published in: | Journal of computational chemistry Vol. 41; no. 13; pp. 1234 - 1241 |
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| Abstract | 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. |
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| AbstractList | 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. 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. Abstract 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. |
| Author | Rocha‐Rinza, Tomás Guevara‐Vela, José Manuel Francisco, Evelio Casals‐Sainz, José Luis Martín Pendás, Ángel |
| Author_xml | – sequence: 1 givenname: José Luis surname: Casals‐Sainz fullname: Casals‐Sainz, José Luis organization: University of Oviedo – sequence: 2 givenname: José Manuel surname: Guevara‐Vela fullname: Guevara‐Vela, José Manuel organization: Ciudad Universitaria – sequence: 3 givenname: Evelio surname: Francisco fullname: Francisco, Evelio organization: University of Oviedo – sequence: 4 givenname: Tomás surname: Rocha‐Rinza fullname: Rocha‐Rinza, Tomás organization: Ciudad Universitaria – sequence: 5 givenname: Ángel orcidid: 0000-0002-4471-4000 surname: Martín Pendás fullname: Martín Pendás, Ángel email: ampendas@uniovi.es organization: University of Oviedo |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/32058617$$D View this record in MEDLINE/PubMed |
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| Snippet | We describe an efficient implementation of the partition of the second‐order Møller–Plesset (MP2) correlation energy within the interacting quantum atoms (IQA)... We describe an efficient implementation of the partition of the second-order Møller-Plesset (MP2) correlation energy within the interacting quantum atoms (IQA)... Abstract We describe an efficient implementation of the partition of the second‐order Møller–Plesset (MP2) correlation energy within the interacting quantum... |
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| SubjectTerms | Correlation Decomposition electronic correlation interacting quantum atoms MP2 Partitions |
| Title | Efficient implementation of the interacting quantum atoms energy partition of the second‐order Møller–Plesset energy |
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