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

Abstract

Development of exponentially scaling methods has seen great progress in tackling larger systems than previously thought possible. One such approach, 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. Yet, 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 Cr2 molecule. We demonstrate for systems like Cr2 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. Furthermore, our method also allows efficient calculation of excited state energies, which we illustrate with benchmark results for the excited states of C2.

Authors:
 [1];  [1]; ORCiD logo [1];  [1];  [1]
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  1. Univ. of California, Berkeley, CA (United States)
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR). Scientific Discovery through Advanced Computing (SciDAC); National Science Foundation (NSF)
OSTI Identifier:
1565479
Alternate Identifier(s):
OSTI ID: 1279018
Grant/Contract Number:  
AC05-00OR22725; SciDac
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 145; Journal Issue: 4; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Tubman, Norm M., Lee, Joonho, Takeshita, Tyler Y., Head-Gordon, Martin, and Whaley, K. Birgitta. A deterministic alternative to the full configuration interaction quantum Monte Carlo method. United States: N. p., 2016. Web. doi:10.1063/1.4955109.
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Tubman, Norm M., Lee, Joonho, Takeshita, Tyler Y., Head-Gordon, Martin, & Whaley, K. Birgitta. A deterministic alternative to the full configuration interaction quantum Monte Carlo method. United States. https://doi.org/10.1063/1.4955109
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Tubman, Norm M., Lee, Joonho, Takeshita, Tyler Y., Head-Gordon, Martin, and Whaley, K. Birgitta. Fri . "A deterministic alternative to the full configuration interaction quantum Monte Carlo method". United States. https://doi.org/10.1063/1.4955109. https://www.osti.gov/servlets/purl/1565479.
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@article{osti_1565479,
title = {A deterministic alternative to the full configuration interaction quantum Monte Carlo method},
author = {Tubman, Norm M. and Lee, Joonho and Takeshita, Tyler Y. and Head-Gordon, Martin and Whaley, K. Birgitta},
abstractNote = {Development of exponentially scaling methods has seen great progress in tackling larger systems than previously thought possible. One such approach, 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. Yet, 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 Cr2 molecule. We demonstrate for systems like Cr2 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. Furthermore, our method also allows efficient calculation of excited state energies, which we illustrate with benchmark results for the excited states of C2.},
doi = {10.1063/1.4955109},
journal = {Journal of Chemical Physics},
number = 4,
volume = 145,
place = {United States},
year = {Fri Jul 29 00:00:00 EDT 2016},
month = {Fri Jul 29 00:00:00 EDT 2016}
}
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https://doi.org/10.1063/1.4955109
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