A simplified relativistic time-dependent density-functional theory formalism for the calculations of excitation energies including spin-orbit coupling effect

• 資料種別: 記事
• タイトル: A simplified relativistic time-dependent density-functional theory formalism for the calculations of excitation energies including spin-orbit coupling effect
• 著者標目: Fan Wang; Tom Ziegler
• 出版年月日等: 2005-10-14
• 出版年（W3CDTF）: 2005-10-14
• タイトル（掲載誌）: The Journal of Chemical Physics
• 巻号年月日等（掲載誌）: 123 15
• 掲載巻: 123
• 掲載号: 15
• 掲載ページ: 154102-
• 掲載年月日（W3CDTF）: 2005-10-14
• ISSN（掲載誌）: 00219606
• 出版事項（掲載誌）: AIP Publishing
• 対象利用者: 一般
• DOI: 10.1063/1.2061187
• 作成日（W3CDTF）: 2005-10-12
• 関連情報（URI）: https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.2061187/13408761/154102_1_online.pdf
• 参照: Theoretical Study on the Photocyclization Mechanism of Diarylethenes with Transition-Metal Substituents; https://cir.nii.ac.jp/crid/1360283694073558784; Exploring the Mechanism of Ultrafast Intersystem Crossing in Rhenium(I) Carbonyl Bipyridine Halide Complexes: Key Vibrational Modes and Spin–Vibronic Quantum Dynamics; https://cir.nii.ac.jp/crid/1360285708105459456; Spin-orbit relativistic long-range corrected time-dependent density functional theory for investigating spin-forbidden transitions in photochemical reactions; https://cir.nii.ac.jp/crid/1360285708874133120; <i>cis</i>‐Quinacridone‐Based Delayed Fluorescence Emitters: Seemingly Old but Renewed Functional Luminogens; https://cir.nii.ac.jp/crid/1360290617670619264; N-Heterocyclic carbene-based C-centered Au(I)-Ag(I) clusters with intense phosphorescence and organelle-selective translocation in cells; https://cir.nii.ac.jp/crid/1360298757401137280; Parallel Implementation of the Four-Component Relativistic Quasidegenerate Perturbation Theory with General Multiconfigurational Reference Functions; https://cir.nii.ac.jp/crid/1360567183134268928; Fused‐Nonacyclic Multi‐Resonance Delayed Fluorescence Emitter Based on Ladder‐Thiaborin Exhibiting Narrowband Sky‐Blue Emission with Accelerated Reverse Intersystem Crossing; https://cir.nii.ac.jp/crid/1360576118816561536; Near-white light emission from single crystals of cationic dinuclear gold(<scp>i</scp>) complexes with bridged diphosphine ligands; https://cir.nii.ac.jp/crid/1360580232413985280; Spectral splitting photovoltaics using perovskite and wideband dye-sensitized solar cells; https://cir.nii.ac.jp/crid/1360846641734834176; 相対論的多参照摂動論とその混合近似二次形式; https://cir.nii.ac.jp/crid/1390001205179923200; N3系色素の近赤外線光吸収の理論的設計:スピン禁制励起; https://cir.nii.ac.jp/crid/1390282680155896448
• 連携機関・データベース: 国立情報学研究所 : CiNii Research; https://cir.nii.ac.jp/
• 提供元機関・データベース: Crossref; https://www.crossref.org

• 要約等: <jats:p>In the present work we have proposed an approximate time-dependent density-functional theory (TDDFT) formalism to deal with the influence of s...