Matrix Product States with Large Sites
| Autor: | Henrik R. Larsson, Huanchen Zhai, Klaas Gunst, Garnet Kin-Lic Chan |
|---|---|
| Rok vydání: | 2022 |
| Předmět: |
Chemical Physics (physics.chem-ph)
Condensed Matter - Strongly Correlated Electrons Quantum Physics Strongly Correlated Electrons (cond-mat.str-el) Physics - Chemical Physics FOS: Physical sciences Computational Physics (physics.comp-ph) Physical and Theoretical Chemistry Quantum Physics (quant-ph) Physics - Computational Physics Computer Science Applications |
| Zdroj: | Journal of Chemical Theory and Computation. 18:749-762 |
| ISSN: | 1549-9626 1549-9618 |
| DOI: | 10.1021/acs.jctc.1c00957 |
| Popis: | We explore various ways to group orbitals into clusters in a matrix product state (MPS). We explain how a generic cluster MPS can often lead to an increase in computational cost and instead propose a special cluster structure, involving only the first and last orbitals/sites, with a wider scope for computational advantage. This structure is a natural formalism to describe correlated multireference (MR) theories. We demonstrate the flexibility and usefulness of this approach by implementing various uncontracted MR configuration interaction, perturbation, and linearized coupled cluster theories using an MPS with large cluster sites. Applications to the nitrogen dimer, the chromium dimer, and benzene, including up to triple excitations in the external space, demonstrate the utility of an MPS with up to two large sites. We use our results to analyze the quality of different multireference approximations. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|