Spin non-collinear real-time time-dependent density-functional theory and implementation in the modern GPU-accelerated INQ code

Time-dependent density functional theory (TDDFT) describes the time evolution of quantum mechanical many-electron systems under the influence of external time-dependent electric and magnetic fields. INQ is especially designed to efficiently solve the real-time TDDFT equations on graphics processing...

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Bibliographic Details
Published inAPL Computational Physics Vol. 1; no. 2
Main Authors Simoni, Jacopo, Andrade, Xavier, Fang, Wuzhang, Grieder, Andrew C., Correa, Alfredo A., Ogitsu, Tadashi, Ping, Yuan
Format Journal Article
LanguageEnglish
Published 01.12.2025
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ISSN3066-0017
3066-0017
DOI10.1063/5.0290737

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Summary:Time-dependent density functional theory (TDDFT) describes the time evolution of quantum mechanical many-electron systems under the influence of external time-dependent electric and magnetic fields. INQ is especially designed to efficiently solve the real-time TDDFT equations on graphics processing units, which aims to overcome the computational limitation of time and size scales of non-equilibrium quantum dynamics. In this work, we present an implementation of non-collinear TDDFT for the INQ code to simulate spin dynamics in real time. We discuss the implementation of non-collinear magnetic effects, exchange correlation magnetic fields, spin–orbit coupling, and the interaction between the electronic system and external magnetic fields, with plane-wave basis and pseudopotential approximations. We consider several prototypical examples of spin dynamics in magnetic clusters and solids after light excitation.
ISSN:3066-0017
3066-0017
DOI:10.1063/5.0290737