From the 1 of 8 linked papers with an AI index.
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Analytical Forces from the Bethe-Salpeter Equation for Large-Scale Excited-State Relaxation
Yu Jin, Victor Wen-zhe Yu, Marco Govoni +1
We present an efficient plane-wave implementation of analytical nuclear forces for electronic excited states described by the Bethe-Salpeter equation (BSE). The formulation combine…
The WEST code for large-scale excited-state materials simulations
Victor Wen-zhe Yu, Siyuan Chen, Yu Jin +5
The paper introduces WEST, an open‑source plane‑wave pseudopotential code that enables large‑scale excited‑state simulations of materials using GW, Bethe‑Salpeter, and TDDFT method…
Advances in Quantum Defect Embedding Theory
Siyuan Chen, Victor Wen-zhe Yu, Yu Jin +2
Quantum defect embedding theory (QDET) is a many-body embedding method designed to describe condensed systems with correlated electrons localized within a given region of space, fo…
First-Principles Framework for the Prediction of Intersystem Crossing Rates in Spin Defects: The Role of Electron Correlation
Yu Jin, Jinsoo Park, Marquis M. McMillan +9
Optically active spin defects in solids are promising platforms for quantum technologies. Here, we present a first-principles framework to investigate intersystem crossing processe…
Dielectric-Dependent Range-Separated Hybrid Functional Calculations for Metal Oxides
Jiawei Zhan, Marco Govoni, Giulia Galli
Recently, we introduced the screened-exchange range-separated hybrid (SE-RSH) functional to account for spatially dependent dielectric screening in complex materials. The SE-RSH fu…
Many-body perturbation theory with hybrid density functional theory starting points accelerated by adaptively compressed exchange
Victor Wen-zhe Yu, Marco Govoni
We report on the use of the adaptively compressed exchange (ACE) operator to accelerate many-body perturbation theory (MBPT) calculations, including GW and the Bethe Salpet…