3 papers
physics.comp-ph2025
SHarmonic: A fast and accurate implementation of spherical harmonics for electronic-structure calculations
Xavier Andrade, Jacopo Simoni, Yuan Ping +2
The authors present SHarmonic, a new implementation of the spherical harmonics targeted for electronic-structure calculations. Their approach is to use explicit formulas for the ha…
cond-mat.mtrl-sci2025
Phonon-Assisted Radiative Lifetimes and Exciton Dynamics from First Principles
Chunhao Guo, Gabriele Riva, Jacopo Simoni +2
Exciton-phonon interactions play a fundamental role in phonon-assisted radiative recombination and exciton dynamics in solids. In this work, we present a first-principles framework…
cond-mat.mtrl-sci2025
First-principles open quantum dynamics for solids based on density-matrix formalism
Jacopo Simoni, Gabriele Riva, Yuan Ping
The theoretical description of materials' properties driven out of equilibrium has important consequences in various fields such as semiconductor spintronics, nonlinear optics, con…