DOE OSTI · 2426704
Challenges with relativistic GW calculations in solids and molecules
Abstract
Accurate electronic-structure calculations for molecules and solids with heavy elements require an interplay of electronic correlations and relativistic effects. However, this tedious task poses problems for the existing quantum chemistry machinery.
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Harsha, Gaurav, Abraham, Vibin, Zgid, Dominika. 2024-11-06. Challenges with relativistic GW calculations in solids and molecules. https://doi.org/10.1039/d4fd00043a
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