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| 時間依存密度汎関数理論× | ハートリー-フォック法× | |
|---|---|---|
| 分野 | 量子コンピューティング | 量子コンピューティング |
| 系統 | Machine learning | Machine learning |
| 提唱年≠ | 1984 | 1928 |
| 提唱者≠ | Erich Runge and Eberhard Gross | Douglas Hartree and Vladimir Fock |
| 種類≠ | Excited state method | Electronic structure method |
| 原典≠ | Runge, E., Gross, E. K. (1984). Density-functional theory for time-dependent systems. Physical Review Letters, 52, 997–1000. DOI ↗ | Fock, V. (1930). Näherungsmethode zur Lösung des quantenmechanischen Mehrkörperproblems. Zeitschrift für Physik, 61, 126–148. link ↗ |
| 別名 | TDDFT, TDDFT/DFT | HF, self-consistent field |
| 関連≠ | 3 | 4 |
| 概要≠ | Time-Dependent Density Functional Theory (TDDFT) extends DFT to excited states and time-dependent phenomena. Formulated by Runge and Gross in 1984, TDDFT enables calculation of excitation energies, optical spectra, and charge-transfer processes with moderate computational cost, making it invaluable for photochemistry and materials science. | The Hartree-Fock (HF) method is a foundational self-consistent field approach for solving the many-electron Schrödinger equation. Developed independently by Douglas Hartree and Vladimir Fock in the late 1920s, it approximates the ground state by assuming electrons move in an average field generated by all other electrons, enabling tractable quantum chemistry calculations. |
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