ArticleJournal of chemical theory and computation2023
Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Computational Modeling of Reticular Materials: The Past, the Present, and the Future.Advanced materials (Deerfield Beach, Fla.) · 2025Review
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3 authors.
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Abstract
We present a quantum embedding method for ground and excited states of extended systems that uses multiconfiguration pair-density functional theory (MC-PDFT) with densities provided by periodic density matrix embedding theory (pDMET). We compute local excitations in oxygen mono- and divacancies on a magnesium oxide (100) surface and find absolute deviations within 0.05 eV between pDMET using the MC-PDFT, denoted as pDME-PDFT, and the more expensive, nonembedded MC-PDFT approach. We further use pDME-PDFT to calculate local excitations in larger supercells for the monovacancy defect, for which the use of nonembedded MC-PDFT is prohibitively costly.
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Registered trials
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