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Title: Communication: Approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum Monte Carlo wave functions

Journal Article · · Journal of Chemical Physics
DOI: https://doi.org/10.1063/1.5055769 · OSTI ID:1593391
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [2]
  1. Michigan State Univ., East Lansing, MI (United States); Michigan State University
  2. Michigan State Univ., East Lansing, MI (United States)
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We propose to accelerate convergence toward full configuration interaction (FCI) energetics by using the coupled-cluster approach, in which singly and doubly excited clusters, needed to determine the energy, are iterated in the presence of their three- and four-body counterparts extracted from FCI quantum Monte Carlo (FCIQMC) propagations. Finally, preliminary calculations for the water molecule at the equilibrium and stretched geometries show that we can accurately extrapolate the FCI energetics based on the early stages of FCIQMC propagations.

Research Organization:
Michigan State Univ., East Lansing, MI (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division
Grant/Contract Number:
FG02-01ER15228
OSTI ID:
1593391
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 15 Vol. 149; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

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Accelerating Stochastic Quantum Chemistry text January 2019
Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations journal March 2019
Downfolding of many-body Hamiltonians using active-space models: Extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms journal July 2019
Can the distinguishable cluster approximation be improved systematically by including connected triples? journal August 2019
Evaluation of full valence correlation energies and gradients journal June 2019
The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges journal January 2020
Unbiasing the initiator approximation in full configuration interaction quantum Monte Carlo journal December 2019
Quantum Computation of Electronic Transitions Using a Variational Quantum Eigensolver journal June 2019
Unbiasing the initiator approximation in full configuration interaction quantum Monte Carlo. text January 2019
Quantum Computation of Electronic Transitions using a Variational Quantum Eigensolver text January 2019

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