A snapshot of time-dependent density-functional theory
Open Access
- 6 October 2025
- journal article
- Published by AIP Publishing in APL Computational Physics
- Vol. 1 (2)
Abstract
Time-dependent density functional theory (TDDFT) is an extension of ground-state density-functional theory, which allows the treatment of electronic excited states and a wide range of time-dependent phenomena in the linear and nonlinear regime, including coupled electron–nuclear dynamics. TDDFT is a vibrant field with many exciting applications in physics, (bio)chemistry, materials science, and other areas. This perspective gives an overview of recent developments and successes, formal and computational challenges, and hot topics in TDDFT.Keywords
Funding Information
- National Science Foundation (DMR-2149082)
- U.S. Department of Energy (DE-SC0019109)
This publication has 426 references indexed in Scilit:
- Implementation of real‐time TDDFT for periodic systems in the open‐source PySCF software packageJournal of Computational Chemistry, 2022
- Real‐time time‐dependent density functional theory using density fitting and the continuous fast multipole methodJournal of Computational Chemistry, 2020
- First‐principles dynamics of photoexcited molecules and materials towards a quantum descriptionWIREs Computational Molecular Science, 2020
- Ab‐Initio Real‐Time Magnon Dynamics in Ferromagnetic and Ferrimagnetic SystemsPhysica Status Solidi (b), 2020
- The Chronus Quantum software packageWIREs Computational Molecular Science, 2019
- Photoexcitation in Solids: First‐Principles Quantum Simulations by Real‐Time TDDFTAdvanced Theory and Simulations, 2018
- Real‐time time‐dependent electronic structure theoryWIREs Computational Molecular Science, 2017
- Electron dynamics with real‐time time‐dependent density functional theoryInternational Journal of Quantum Chemistry, 2016
- TD-DFT benchmarks: A reviewInternational Journal of Quantum Chemistry, 2013
- Real‐time, real‐space implementation of the linear response time‐dependent density‐functional theoryPhysica Status Solidi (b), 2006