From the 1 of 15 linked papers with an AI index.
15 papers
First-principles cumulant approach to the vibronic structure of spin defects
Jinsoo Park, Yu Jin, Arpan Kundu +2
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 el…
Nitrogen Vacancy Centers in Hexagonal Diamond Exhibit Long Coherence Times
Gabriel Kumar, Siyuan Chen, Victor Wen-zhe Yu +1
We show that negatively charged nitrogen-vacancy (NV) centers in the hexagonal diamond polymorph lonsdaleite offer a route to spin qubits with enhanced coherence relative to their…
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…
Multireference Density Matrix Embedding for Spin-Phonon Relaxation
Shreya Verma, Antonio L. Mariano, Matthew R. Hermes +3
Spin-phonon coupling governs magnetic relaxation in numerous systems including single-molecule magnets and molecular spin qubits. In most cases, the accurate prediction of spin rel…
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…
First-principles calculations of internal conversion processes in spin defects
Stefano Paolo Villani, Yu Jin, Giulia Galli
Optically active spin defects are foundational for quantum technologies, yet common approximations underestimate their internal conversion (IC) rates by orders of magnitude. We pro…