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Similarity transformation of the electronic Schrödinger equation via Jastrow factorization

Abstract:

By expressing the electronic wavefunction in an explicitly correlated (Jastrow-factorized) form, a similarity-transformed effective Hamiltonian can be derived. The effective Hamiltonian is non-Hermitian and contains three-body interactions. The resulting ground-state eigenvalue problem can be solved projectively using a stochastic configuration-interaction formalism. Our approach permits the use of highly flexible Jastrow functions, which we show to be effective in achieving extremely high ac...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1063/1.5116024

Authors


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Role:
Author
ORCID:
0000-0002-0873-2391
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Role:
Author
ORCID:
0000-0001-6479-1874
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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Oxford college:
St Hilda's College
Role:
Author
ORCID:
0000-0002-3220-4177
Publisher:
AIP Publishing
Journal:
The Journal of Chemical Physics More from this journal
Volume:
151
Issue:
6
Article number:
061101
Publication date:
2019-08-08
Acceptance date:
2019-07-01
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
Language:
English
Keywords:
Pubs id:
1119942
Local pid:
pubs:1119942
Deposit date:
2020-07-17

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