Rank reduced coupled cluster theory. I. Ground state energies and wavefunctions.
J Chem Phys
; 150(16): 164118, 2019 Apr 28.
Article
em En
| MEDLINE
| ID: mdl-31042891
ABSTRACT
We propose a compression of the opposite-spin coupled cluster doubles amplitudes of the form τij ab≡Uia VTVWUjb W, where Uia V are the nV-highest magnitude eigenvectors of the MP2 or MP3 doubles amplitudes. Together with a corresponding parameterization of the opposite-spin coupled cluster Lagrange multipliers of the form λab ij≡Uia VLVWUjb W, this yields a fully self-consistent parameterization of reduced-rank coupled cluster equations in terms of the Lagrangian L0TVW,LVW. Making this Lagrangian stationary with respect to the LVW parameters yields a perfectly determined set of equations for the TVW equations and coupled cluster energy. These equations can be solved using a Lyapunov equation for the first-order amplitude updates. We test this "rank-reduced coupled cluster" method for coupled cluster singles and doubles in medium sized molecules and find that substantial compression of the T^2 amplitudes is possible with acceptable accuracy.
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Base de dados:
MEDLINE
Idioma:
En
Ano de publicação:
2019
Tipo de documento:
Article
País de afiliação:
Estados Unidos