6 papers · 1 filter
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…
Chirality-Induced Spin Selectivity: Nonlinear Spin Response from Electron-Phonon Scattering
Mayank Gupta, Andrew Grieder, Mayada Fadel +4
Chirality-induced spin selectivity (CISS) generates spin-polarized currents in nonmagnetic materials from structural chirality alone, yet its microscopic origin remains debated. Us…
Spin non-Collinear Real-Time Time-Dependent Density-Functional Theory and Implementation in the Modern GPU-Accelerated INQ code
Jacopo Simoni, Xavier Andrade, Wuzhang Fang +4
Time-dependent density functional theory (TDDFT) is a theory that describes the time evolution of quantum mechanical many-electron systems under the influence of external time-depe…
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…
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…
Efficient method for calculating magnon-phonon coupling from first principles
Wuzhang Fang, Jacopo Simoni, Yuan Ping
Linear magnon-phonon coupling hybridizes magnon and phonon bands at the same energy and momentum, resulting in an anticrossing signature.This hybrid quasiparticle benefits from a l…