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.
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Presenters
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James Shepherd
Department of Chemistry, University of Iowa, The University of Iowa
Authors
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Hayley Petras
The University of Iowa, Department of Chemistry, University of Iowa
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William Van Benschoten
Department of Chemistry, University of Iowa, The University of Iowa
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James Shepherd
Department of Chemistry, University of Iowa, The University of Iowa