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Title: An auxiliary-field quantum Monte Carlo study of the chromium dimer

Abstract

The chromium dimer (Cr2) introduces an outstanding challenge for many-body electronic structure methods. Its complicated nature of binding, with a formal sextuple bond and an unusual potential energy curve (PEC), is emblematic of the competing tendencies and delicate balance found in many strongly correlated materials. We observe an accurate calculation of the PEC and ground state properties of Cr2, using the auxiliary-field quantum Monte Carlo (AFQMC) method. Unconstrained, exact AFQMC calculations are first carried out for a medium-sized but realistic basis set. Elimination of the remaining finite-basis errors and extrapolation to the complete basis set limit are then achieved with a combination of phaseless and exact AFQMC calculations. Final results for the PEC and spectroscopic constants are in excellent agreement with experiment.

Authors:
 [1];  [1];  [1]
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  1. College of William and Mary, Williamsburg, VA (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1565337
Alternate Identifier(s):
OSTI ID: 1228529
Grant/Contract Number:  
AC05-00OR22725; FG02-09ER16046; FG02-11ER16257
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 142; Journal Issue: 6; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY

Citation Formats

Purwanto, Wirawan, Zhang, Shiwei, and Krakauer, Henry. An auxiliary-field quantum Monte Carlo study of the chromium dimer. United States: N. p., 2015. Web. doi:10.1063/1.4906829.
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Purwanto, Wirawan, Zhang, Shiwei, & Krakauer, Henry. An auxiliary-field quantum Monte Carlo study of the chromium dimer. United States. https://doi.org/10.1063/1.4906829
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Purwanto, Wirawan, Zhang, Shiwei, and Krakauer, Henry. Mon . "An auxiliary-field quantum Monte Carlo study of the chromium dimer". United States. https://doi.org/10.1063/1.4906829. https://www.osti.gov/servlets/purl/1565337.
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@article{osti_1565337,
title = {An auxiliary-field quantum Monte Carlo study of the chromium dimer},
author = {Purwanto, Wirawan and Zhang, Shiwei and Krakauer, Henry},
abstractNote = {The chromium dimer (Cr2) introduces an outstanding challenge for many-body electronic structure methods. Its complicated nature of binding, with a formal sextuple bond and an unusual potential energy curve (PEC), is emblematic of the competing tendencies and delicate balance found in many strongly correlated materials. We observe an accurate calculation of the PEC and ground state properties of Cr2, using the auxiliary-field quantum Monte Carlo (AFQMC) method. Unconstrained, exact AFQMC calculations are first carried out for a medium-sized but realistic basis set. Elimination of the remaining finite-basis errors and extrapolation to the complete basis set limit are then achieved with a combination of phaseless and exact AFQMC calculations. Final results for the PEC and spectroscopic constants are in excellent agreement with experiment.},
doi = {10.1063/1.4906829},
journal = {Journal of Chemical Physics},
number = 6,
volume = 142,
place = {United States},
year = {Mon Feb 09 00:00:00 EST 2015},
month = {Mon Feb 09 00:00:00 EST 2015}
}
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https://doi.org/10.1063/1.4906829
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