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

ORAL

Abstract

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).

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Presenters

  • James Shepherd

    • Department of Chemistry, University of Iowa
    • The University of Iowa

Authors

  • Hayley Petras

    • The University of Iowa
    • Department of Chemistry, University of Iowa

  • William Van Benschoten

    • Department of Chemistry, University of Iowa
    • The University of Iowa

  • James Shepherd

    • Department of Chemistry, University of Iowa
    • The University of Iowa