Electronic structure of dimers at finite temperature with density matrix quantum Monte Carlo

We show our recent efforts to benchmark molecular dimers using density matrix quantum Monte Carlo which calculates the exact-on-average electronic density matrix. Molecular systems are chosen for their affordability and we will comment on how our findings relate to solids and warm dense matter.

**Research 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 (calculations by WZV and HRP). This work was also supported by the University of Iowa through start-up funding (computer time).

About APS

The American Physical Society (APS) is a non-profit membership organization working to advance the knowledge of physics.

Headquarters 1 Physics Ellipse, College Park, MD 20740-3844 (301) 209-3200
Editorial Office 100 Motor Pkwy, Suite 110, Hauppauge, NY 11788 (631) 591-4000
Office of Public Affairs 529 14th St NW, Suite 1050, Washington, D.C. 20045-2001 (202) 662-8700

Bulletin of the American Physical Society

APS March Meeting 2021

Volume 66, Number 1

Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA

Session F19: Real Space Methods for the Electronic Structure Problem: Algorithms

Abstract: F19.00012 : Electronic structure of dimers at finite temperature with density matrix quantum Monte Carlo*

Presenter:

Authors:

Follow Us

Engage

My APS

Information for

About APS