A deterministic alternative to the full configuration interaction quantum Monte Carlo method

Tubman, Norm M.; Lee, Joonho; Takeshita, Tyler Y.; Head-Gordon, Martin; Whaley, K. Birgitta

doi:10.1063/1.4955109

A deterministic alternative to the full configuration interaction quantum Monte Carlo method

Journal Article · Thu Jul 28 04:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4955109· OSTI ID:22679000

Tubman, Norm M.; Lee, Joonho; Takeshita, Tyler Y.; Head-Gordon, Martin; Whaley, K. Birgitta ^[1]

University of California, Berkeley, Berkeley, California 94720 (United States)

Development of exponentially scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction quantum Monte Carlo, is a useful algorithm that allows exact diagonalization through stochastically sampling determinants. The method derives its utility from the information in the matrix elements of the Hamiltonian, along with a stochastic projected wave function, to find the important parts of Hilbert space. However, the stochastic representation of the wave function is not required to search Hilbert space efficiently, and here we describe a highly efficient deterministic method that can achieve chemical accuracy for a wide range of systems, including the difficult Cr{sub 2} molecule. We demonstrate for systems like Cr{sub 2} that such calculations can be performed in just a few cpu hours which makes it one of the most efficient and accurate methods that can attain chemical accuracy for strongly correlated systems. In addition our method also allows efficient calculation of excited state energies, which we illustrate with benchmark results for the excited states of C{sub 2}.

OSTI ID:: 22679000

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 4 Vol. 145; ISSN JCPSA6; ISSN 0021-9606

Country of Publication:: United States

Language:: English

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Quantum computational chemistry McArdle, Sam; Endo, Suguru; Aspuru-Guzik, Alan arXiv https://doi.org/10.48550/arxiv.1808.10402	text	January 2018
The Shape of Full Configuration Interaction to Come Eriksen, Janus J. The Journal of Physical Chemistry Letters, Vol. 12, Issue 1 https://doi.org/10.1021/acs.jpclett.0c03225	journal	December 2020
A hybrid approach to extending selected configuration interaction and full configuration interaction quantum Monte Carlo Blunt, Nick S. arXiv https://doi.org/10.48550/arxiv.1908.04158	text	January 2019

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
CONFIGURATION INTERACTION
EFFICIENCY
EXCITED STATES
EXPERIMENTAL DATA
HILBERT SPACE
MATRIX ELEMENTS
MONTE CARLO METHOD
STOCHASTIC PROCESSES
WAVE FUNCTIONS

A deterministic alternative to the full configuration interaction quantum Monte Carlo method

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