Journal
PHYSICAL REVIEW B
Volume 87, Issue 15, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.87.155210
Keywords
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Funding
- DOE [DE-SC0002623]
- NCSA [TG-DMR090027, TG-DMR120080]
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We present an approach to calculation of point-defect optical and thermal ionization energies based on the highly accurate quantum Monte Carlo methods. The use of an inherently many-body theory that directly treats electron correlation offers many improvements over the typically employed density functional theory Kohn-Sham description. In particular, the use of quantum Monte Carlo methods can help overcome the band-gap problem and obviate the need for ad hoc corrections. We demonstrate our approach to the calculation of the optical and thermal ionization energies of the F-center defect in magnesium oxide, and obtain excellent agreement with experimental and/or other high-accuracy computational results.
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