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cond-mat.mtrl-sci2012★ 63 cited
Point-Defect Optical Transitions and Thermal Ionization Energies from Quantum Monte Carlo Methods: Application to F-center Defect in MgO
Elif Ertekin, Lucas K. Wagner, Jeffrey C. Grossman
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 man…
cond-mat.str-el2012★ 14 cited
Types of single particle symmetry breaking in transition metal oxides due to electron correlation
Lucas K. Wagner
Very accurate wave functions are calculated for small transition metal oxide molecules. These wave functions are decomposed using reduced density matrices to study the underlying c…