Electronic temperature effects on the dissociation of diatomic molecules using density matrix quantum Monte Carlo

We present data from finite temperature calculations on dissociation curves from density matrix quantum Monte Carlo methods. We describe how strong correlation changes in the diatomics as a function of temperature through an analysis of the population distribution on the density matrix for various bond lengths and the isolated atoms. This is then related to selected applications in surface chemistry.

*The work here was primarily supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences Early Career Research Program (ECRP) under Award Number DE-SC0021317. The authors also acknowledge start-up funding through the University of Iowa. The computer time used to collect the data came, in part, from the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility located at Lawrence Berkeley National Laboratory operated under Contract No. DE-AC02-05CH11231. This was made available through an Energy Research Computing Allocations Process application with one of the authors as the principal investigator (J.J.S.).

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Bulletin of the American Physical Society

APS March Meeting 2022

Volume 67, Number 3

Monday–Friday, March 14–18, 2022; Chicago

Session K48: Quantum Many-Body Systems and Methods II

Abstract: K48.00005 : Electronic temperature effects on the dissociation of diatomic molecules using density matrix quantum Monte Carlo*

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