{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Mitra A"],"funding":["Basic Energy Sciences"],"pagination":["3498-3508"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC10308814"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["19(12)"],"pubmed_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."],"journal":["Journal of chemical theory and computation"],"pubmed_title":["Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory."],"pmcid":["PMC10308814"],"funding_grant_id":["DE-SC002183"],"pubmed_authors":["Mitra A","Gagliardi L","Hermes MR"],"additional_accession":[]},"is_claimable":false,"name":"Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory.","description":"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.","dates":{"release":"2023-01-01T00:00:00Z","publication":"2023 Jun","modification":"2024-12-04T08:48:04.971Z","creation":"2024-12-04T08:48:04.971Z"},"accession":"S-EPMC10308814","cross_references":{"pubmed":["37278726"],"doi":["10.1021/acs.jctc.3c00247"]}}