Machine learningElectronic Structure Theory
时变密度泛函理论
时变密度泛函理论（TDDFT）将DFT扩展到激发态和时变现象。TDDFT由Runge和Gross于1984年提出，能够以适中的计算成本计算激发能、光学光谱和电荷转移过程，这使其在光化学和材料科学中具有重要价值。
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来源
- Runge, E., Gross, E. K. (1984). Density-functional theory for time-dependent systems. Physical Review Letters, 52, 997–1000. DOI: 10.1103/PhysRevLett.52.997 ↗
- Casida, M. E. (1995). Time-dependent density-functional response theory for molecules. In Recent Advances in Density Functional Methods. World Scientific. link ↗
- Huix-Rotllant, M., et al. (2020). Assessment of time-dependent density functional theory for excited states. In Handbook of Excited State Spectroscopy. World Scientific. link ↗
如何引用本页
ScholarGate. (2026, June 3). Time-Dependent Density Functional Theory (TDDFT). ScholarGate. https://scholargate.app/zh/quantum-computing/time-dependent-dft
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