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Full-Text Articles in Physics
Influence Of Basis-Set Size On The X2Σ+1/2, A2Π1/2, A2Π3/2, And B2Σ1/2 Potential-Energy Curves, A2Π3/2 2 Vibrational Energies, And D1 And D2 Line Shapes Of Rb+He, L. Aaron Blank, Amit R. Sharma, David E. Weeks
Influence Of Basis-Set Size On The X2Σ+1/2, A2Π1/2, A2Π3/2, And B2Σ1/2 Potential-Energy Curves, A2Π3/2 2 Vibrational Energies, And D1 And D2 Line Shapes Of Rb+He, L. Aaron Blank, Amit R. Sharma, David E. Weeks
Faculty Publications
The X 2 Σ + 1 / 2 , A 2 Π 1 / 2 , A 2 Π 3 / 2 , and B 2 Σ + 1 / 2 potential-energy curves for Rb+He are computed at the spin-orbit multireference configuration interaction level of theory using a hierarchy of Gaussian basis sets at the double-zeta (DZ), triple-zeta (TZ), and quadruple-zeta (QZ) levels of valence quality. Counterpoise and Davidson-Silver corrections are employed to remove basis-set superposition error and ameliorate size-consistency error. An extrapolation is performed to obtain a final set of potential-energy curves in the complete basis-set (CBS) limit. This …
Semiconductor Color-Center Structure And Excitation Spectra: Equation-Of-Motion Coupled-Cluster Description Of Vacancy And Transition-Metal Defect Photoluminescence, Jesse J. Lutz, Xiaofeng F. Duan, Larry W. Burggraf
Semiconductor Color-Center Structure And Excitation Spectra: Equation-Of-Motion Coupled-Cluster Description Of Vacancy And Transition-Metal Defect Photoluminescence, Jesse J. Lutz, Xiaofeng F. Duan, Larry W. Burggraf
Faculty Publications
Valence excitation spectra are computed for deep-center silicon-vacancy defects in 3C, 4H, and 6H silicon carbide (SiC), and comparisons are made with literature photoluminescence measurements. Optimizations of nuclear geometries surrounding the defect centers are performed within a Gaussian basis-set framework using many-body perturbation theory or density functional theory (DFT) methods, with computational expenses minimized by a QM/MM technique called SIMOMM. Vertical excitation energies are subsequently obtained by applying excitation-energy, electron-attached, and ionized equation-of-motion coupled-cluster (EOMCC) methods, where appropriate, as well as time-dependent (TD) DFT, to small models including only a few atoms adjacent to the defect center. We consider the …