Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory

13 March 2023, Version 2
This content is a preprint and has not undergone peer review at the time of posting.


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 di-vacancies 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, non-embedded MC-PDFT approach. We further use pDME-PDFT to calculate local excitations in larger supercells for the mono-vacancy defect, for which the use of non-embedded MC-PDFT is prohibitively costly.


Quantum Embedding
Excited States
Surface Chemistry

Supplementary materials

Supporting Information - Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory
Supporting Information


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