3 papers
cond-mat.mtrl-sci2026
The WEST code for large-scale excited-state materials simulations
Victor Wen-zhe Yu, Siyuan Chen, Yu Jin +5
We present WEST, an open-source plane-wave pseudopotential code for large-scale excited-state materials simulations, and describe its theoretical foundations, software architecture…
cond-mat.mtrl-sci2026
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…
cond-mat.mtrl-sci2026
Role of ionic quantum-anharmonic fluctuations on the bond length alternation and giant piezoelectricity of conjugated polymers
Stefano Paolo Villani, Lorenzo Monacelli, Paolo Barone +1
Functionalized conjugated polymers are promising materials for electromechanical applications due to predicted giant piezoelectricity, arising from anomalously large dynamical effe…