Similarity transformation of the electronic Schrödinger equation via Jastrow factorization
Published version
Peer-reviewed
Repository URI
Repository DOI
Change log
Authors
Cohen, AJ https://orcid.org/0000-0002-0873-2391
Luo, H
Guther, K
Dobrautz, W https://orcid.org/0000-0001-6479-1874
Abstract
jats:pBy 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 accuracy, even with small basis sets. Results are presented for the total energies and ionization potentials of the first-row atoms, achieving accuracy within a mH of the basis-set limit, using modest basis sets and computational effort.</jats:p>
Description
Keywords
51 Physical Sciences, 34 Chemical Sciences, 5102 Atomic, Molecular and Optical Physics, 3406 Physical Chemistry
Journal Title
Journal of Chemical Physics
Conference Name
Journal ISSN
0021-9606
1089-7690
1089-7690
Volume Title
151
Publisher
AIP Publishing
Publisher DOI
Rights
Publisher's own licence