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

Purwanto, Wirawan; Zhang, Shiwei; Krakauer, Henry

doi:10.1063/1.4906829

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

Journal Article · Mon Feb 09 00:00:00 EST 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4906829· OSTI ID:1565337

Purwanto, Wirawan ^[1]; Zhang, Shiwei ^[1]; Krakauer, Henry ^[1]

College of William and Mary, Williamsburg, VA (United States)

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.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725; FG02-09ER16046; FG02-11ER16257

OSTI ID:: 1565337

Alternate ID(s):: OSTI ID: 1228529

Journal Information:: Journal of Chemical Physics, Vol. 142, Issue 6; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 43 works

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