Point-defect optical transitions and thermal ionization energies from quantum Monte Carlo methods: Application to the F-center defect in MgO
Author(s)Ertekin, Elif; Wagner, Lucas K.; Grossman, Jeffrey C.
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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.
DepartmentMassachusetts Institute of Technology. Department of Materials Science and Engineering
Physical Review B
American Physical Society
Ertekin, Elif, Lucas K. Wagner, and Jeffrey C. Grossman. “Point-defect optical transitions and thermal ionization energies from quantum Monte Carlo methods: Application to the F-center defect in MgO.” Physical Review B 87, no. 15 (April 2013). ©2013 American Physical Society
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