Literature DB >> 32501082

Embedding via the Exact Factorization Approach.

Lionel Lacombe1, Neepa T Maitra1.   

Abstract

We present a quantum electronic embedding method derived from the exact factorization approach to calculate static properties of a many-electron system. The method is exact in principle but the practical power lies in utilizing input from a low-level calculation on the entire system in a high-level method computed on a small fragment, as in other embedding methods. Here, the exact factorization approach defines an embedding Hamiltonian on the fragment. Various Hubbard models demonstrate that remarkably accurate ground-state energies are obtained over the full range of weak to strongly correlated systems.

Year:  2020        PMID: 32501082     DOI: 10.1103/PhysRevLett.124.206401

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN: 0031-9007            Impact factor:   9.161


  2 in total

1.  Exact Factorization Adventures: A Promising Approach for Non-Bound States.

Authors:  Evaristo Villaseco Arribas; Federica Agostini; Neepa T Maitra
Journal:  Molecules       Date:  2022-06-22       Impact factor: 4.927

2.  Case studies of the time-dependent potential energy surface for dynamics in cavities.

Authors:  Phillip Martinez; Bart Rosenzweig; Norah M Hoffmann; Lionel Lacombe; Neepa T Maitra
Journal:  J Chem Phys       Date:  2021-01-07       Impact factor: 3.488

  2 in total

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