Color centers in wide-band-gap semiconductors are leading platforms for solid-state quantum technologies, yet a quantitative description of their vibronic structure has remained elusive due to the complexity of multi-phonon processes in localized defect states. Here we present a first-principles Green's function framew...
Jinsoo Park, Yu-Ming Jin, Arpan Kundu et al.· Physical review B· 0 citations
Accurately predicting excited-state properties of heterogeneous systems remains a central challenge in computational chemistry and materials science. Dielectric-dependent hybrid functionals have achieved notable success for bulk semiconductors and insulators, but their reliance on a scalar macroscopic dielectric consta...
Jia-Wei Zhan, Giulia Galli· Journal of Chemical Theory a...· 2 citations
We present WEST, an open-source plane-wave pseudopotential code for large-scale excited-state materials simulations, and describe its theoretical foundations, software architecture, and capabilities. WEST implements full-frequency GW, quantum defect embedding theory, the Bethe-Salpeter equation, and time-dependent dens...
V. Yu, Si-Yuan Chen, Yu-Ming Jin et al.· 2 citations
We present an efficient plane-wave implementation of analytical nuclear forces for electronic excited states described by the Bethe-Salpeter equation (BSE). The formulation combines density-matrix perturbation theory with a Lagrangian approach, and avoids both explicit empty-state summations and the response calculatio...
Yu-Ming Jin, V. Yu, M. Govoni et al.· 2 citations· ⚡1
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