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October 8, 202515 citationsOpen Access

A snapshot of time-dependent density-functional theory

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CUCarsten A. Ullrich

Key Points

  • Time-dependent density functional theory offers insights into excited states and electron-nuclear dynamics, expanding applications.
  • This overview discusses both formal and computational challenges faced in time-dependent density functional theory research.
  • Recent developments in time-dependent density functional theory include successes across physics, chemistry, and materials science.
  • The nonlinear regime of time-dependent density functional theory poses unique challenges and opportunities for future research.

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.

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Cite This Study

Carsten A. Ullrich (2025) studied this question.

synapsesocial.com/papers/68e5c1c76950a706b22b5ef4https://doi.org/10.1063/5.0297117
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