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密度泛函理论
密度泛函理论（Density Functional Theory, DFT）是一种计算方法，通过模拟基态电子密度来确定材料和分子的性质。DFT由Walter Kohn和Lu Jeu Sham在20世纪60年代开发，它将量子化学的复杂性从追踪单个电子坐标降低到优化总电子密度，从而能够高效地模拟大型分子和凝聚态系统。
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来源
- Kohn, W., Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140, A1133–A1138. DOI: 10.1103/PhysRev.140.A1133 ↗
- Hohenberg, P., Kohn, W. (1964). Inhomogeneous electron gas. Physical Review, 136, B864–B871. DOI: 10.1103/PhysRev.136.B864 ↗
- Burke, K. (2012). Perspective on density functional theory. The Journal of Chemical Physics, 136, 150901. DOI: 10.1063/1.4704546 ↗
如何引用本页
ScholarGate. (2026, June 3). Density Functional Theory (DFT). ScholarGate. https://scholargate.app/zh/quantum-computing/density-functional-theory
Which method?
Set this method beside its closest kin and read them side by side — the library lays the books on the table; the choice is yours.
- Hartree-Fock 方法量子计算↔ compare
- Möller-Plesset 摄动理论量子计算↔ compare
- 量子蒙特卡洛量子计算↔ compare
- 时变密度泛函理论量子计算↔ compare