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Efficient computation of two-electron reduced density matrices via selected configuration interaction

Abstract:

We create an approach to efficiently calculate two-electron reduced density matrices (2-RDMs) using selected configuration interaction wavefunctions. This is demonstrated using the specific example of Monte Carlo configuration interaction (MCCI). The computation of the 2-RDMs is accelerated by using ideas from fast implementations of full configuration interaction (FCI) and recent advances in implementing the Slater-Condon rules using hardware bitwise operations. This method enables a compari...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1021/acs.jctc.2c00738

Authors


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Role:
Author
ORCID:
0000-0002-9642-8399
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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Role:
Author
ORCID:
0000-0001-9848-7010
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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Oxford college:
St Peter's College
Role:
Author
ORCID:
0000-0002-3347-8137
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Role:
Author
ORCID:
0000-0002-0012-974X
Publisher:
American Chemical Society
Journal:
Journal of Chemical Theory and Computation More from this journal
Volume:
18
Issue:
11
Pages:
6690-6699
Publication date:
2022-10-05
Acceptance date:
2022-10-05
DOI:
EISSN:
1549-9626
ISSN:
1549-9618
Pmid:
36198067
Language:
English
Keywords:
Pubs id:
1282537
Local pid:
pubs:1282537
Deposit date:
2022-11-11

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