Literature DB >> 19466821

A study of cumulant approximations to n-electron valence multireference perturbation theory.

Dominika Zgid1, Debashree Ghosh, Eric Neuscamman, Garnet Kin-Lic Chan.   

Abstract

We investigate the possibility of reducing the complexity of multireference perturbation theory through cumulant based approximations to the high-order density matrices that appear in such theories. Our test cases show that while the cumulant approximated forms are degraded in accuracy relative to the parent theory and exhibit intruder state problems that must be carefully handled, they may provide a route to a simple estimation of dynamic correlation when the parent perturbation theory is infeasible. Nonetheless, further work is clearly needed on better approximations to the denominators in the perturbation theory.

Year:  2009        PMID: 19466821     DOI: 10.1063/1.3132922

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  2 in total

1.  Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group.

Authors:  Leon Freitag; Stefan Knecht; Celestino Angeli; Markus Reiher
Journal:  J Chem Theory Comput       Date:  2017-02-02       Impact factor: 6.006

2.  Single-Root Multireference Brillouin-Wigner Perturbative Approach to Excitation Energies.

Authors:  Sudip Chattopadhyay
Journal:  ACS Omega       Date:  2021-01-07
  2 in total

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