《新一代相對論電子結構理論、方法與程式》是劉文劍為項目負責人，北京大學為依託單位的重點項目。
基本介紹
- 中文名：新一代相對論電子結構理論、方法與程式
- 項目類別 ：重點項目
- 項目負責人：劉文劍
- 依託單位 ：北京大學
科研成果,項目摘要,
科研成果
序號 | 標題 | 類型 | 作者 |
|---|---|---|---|
1 | The 'big picture' of relativistic molecular quantum mechanics | 會議論文 | Liu, Wenjian| |
2 | Fully relativistic theories and methods for NMR parameters | 期刊論文 | Xiao, Yunlong|Sun, Qiming|Liu, Wenjian| |
3 | <span>Relativistic theory of nuclear spin-rotation tensor with kinetically balanced rotational London orbitals</span> | 期刊論文 | Xiao, Yunlong|Zhang, Yong|Liu, Wenjian| |
4 | Linear-Scaling Time-Dependent Density Functional Theory Based on the Idea of “From Fragments to Molecule” | 期刊論文 | Wu, Fangqin|Liu, Wenjian|Zhang, Yong|Li, Zhendong| |
5 | New Experimental NMR Shielding Scales Mapped Relativistically from NSR: Theory and Application | 期刊論文 | Xiao, Yunlong|Zhang, Yong|Liu, Wenjian| |
6 | Theoretical study of the electronic structure of iridium monoxide | 期刊論文 | BingBing Suo|Aimin Dong|Huixian Han|Yibo Lei|Yangqiang Wang| |
7 | The 'big picture' of relativistic molecular quantum mechanics, in Theory and Applocations in Computational Chemistry; The First Decade of theSecond Millunnium | 期刊論文 | Liu, Wenjian| |
8 | <span>Localization of molecular orbitals: From fragments to molecule</span> | 期刊論文 | Li, Zhengdong|Li, H|Suo, Bingbing|Liu, Wenjian| |
9 | <span>On the spin separation of algebraic two-component relativistic Hamiltonians: Molecular Properties</span> | 期刊論文 | Li, Zhengdong|Xiao, Yunlong|Liu, Wenjian| |
10 | A spin-adapted size-extensive state-specific multi-reference perturbation schemes. I. Formal developments | 期刊論文 | Mao, Shuneng|Cheng, Lan|Liu, Wenjian|Murkherjee, Debashis| |
11 | Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation | 期刊論文 | Li, Zhendong|Liu, Wenjian| |
12 | Perspectives of relativistic quantum chemistry: the negative energy cat smiles | 期刊論文 | Liu, Wenjian| |
13 | <span>First order nonadiabatic coupling matrix elements between excited states: A Lagrangian formulation at the CIS, RPA, TD-HF and TD-DFT levels.</span> | 期刊論文 | Li, Zhengdong|Liu, Wenjian| |
14 | Going beyond "no-pair relativistic quantum chemistry" | 期刊論文 | Liu, Wenjian|Lindgren, Ingvar| |
15 | Photoexcitation of Light-Harvesting C-P-C-60 Triads: A FLMO-TD-DFT Study | 期刊論文 | Liu, Junzi|Zhang, Yong|Liu, Wenjian| |
16 | Theoretical and numerical assessments of spin-flip time-dependent density functional theory | 期刊論文 | Li, Zhendong|Liu, Wenjian| |
17 | New implementation of the configuration-based multi-reference second order perturbation theory | 期刊論文 | Yibo Lei |Yubin Wang|HHuixian Han|Qi Song|BingBing Suo|Zhenyi Wen| |
18 | Finite-field calculation of polarizabilities and hyperpolarizabilities of A1+ | 期刊論文 | Yu, Y|Suo, Bingbing|Fan, H| |
19 | Relativistic GVVPT2 Multireference Perturbation Theory Description of the Electronic States of Y-2 and Tc-2 | 期刊論文 | Tarnukong, Patrick K.|Hoffmann, Mark R.|Li, Zhendong|Liu, Wenjian| |
20 | On the spin separation of algebraic two-component relativistic Hamiltonians | 期刊論文 | Li, Zhendong|Xiao, Yunlong|Liu, Wenjian| |
21 | Comparison of restricted, unrestricted, inverse, and dual kinetic balances for four-component relativistic calculations | 期刊論文 | Sun, Qiming|Liu, Wenjian|Kutzelnigg, Werner| |
22 | Theoretical study of electronic structure of Rhodium mononitride and interpretation of experimental spectra | 期刊論文 | Du,R|Suo, Bingbing|Han, H|Lei, Y|Zhai, G| |
23 | SDS: the 'static-dynamic-static' framework for strongly correlated electrons | 期刊論文 | Liu, Wenjian|Hoffmann, Mark R.| |
24 | Exact two-component relativistic theory for NMR parameters: General formulation and pilot application | 期刊論文 | Sun, Qiming|Xiao, Yunlong|Liu, Wenjian| |
25 | Perspective: Relativistic Hamiltonians | 期刊論文 | Liu, Wenjian| |
26 | Advances in relativistic molecular quantum mechanics | 期刊論文 | Liu, Wenjian| |
27 | First order nonadiabatic coupling matrix elements between excited states:Implementation and applocation at the TD-DFT and pp-TDA levels | 期刊論文 | Li, Zhengdong|Suo, Bingbing|Liu, Wenjian| |
28 | Perspectives of relativistic quantum chemistry: the negative energy cat smiles | 期刊論文 | Liu, Wenjian| |
29 | Constraint trajectory surface-hopping molecular dynamics simulation of the photo-isomerization of stilbene | 期刊論文 | Lei, Y|Wu, S|Zhu, C|Wen, Z|Li, S| |
30 | Body-fixed relativistic molecular Hamiltonian and its application to nuclear spin-rotation tensor: Linear molecules | 期刊論文 | Xiao, Yunlong|Liu, Wenjian| |
31 | Effective quantum electrodynamics Hamiiltonians: A tutorial review | 期刊論文 | Liu, Wenjian| |
32 | A spin-adapted size-extensive state-specific multi-reference perturbation theory. I. Formal developments (vol 136, 024105, 2012) | 期刊論文 | Mao, Shuneng|Cheng, Lan|Liu, Wenjian|Mukherjee, Debashis| |
33 | Body-fixed relativistic molecular Hamiltonian and its application to nuclear spin-rotation tensor | 期刊論文 | Xiao, Yunlong|Liu, Wenjian| |
34 | A spin-adapted size-extensive state-specific multi-reference perturbation theory with various partitioning schemes. II. Molecular applications | 期刊論文 | Mao, Shuneng|Cheng, Lan|Liu, Wenjian|Murkherjee, Debashis| |
35 | Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application | 期刊論文 | Li, Zhendong|Liu, Wenjian|Zhang, Yong|Suo, Bingbing| |
36 | Relativistic explicit correlation: Coalescence conditions and practical suggestions | 期刊論文 | Li, Zhendong|Shao, Sihong|Liu, Wenjian| |
37 | Combining spin-adapted open-shell TD-DFT with spin–orbit coupling | 期刊論文 | Li, Zhendong|Suo, Bingbing|Zhang, Yong|Xiao, Yunlong|Liu, Wenjian| |
38 | 改進的半經典動力學模擬二苯乙烯光致順反異構化反應 | 期刊論文 | 雷依波|朱超源|文振翼|林聖賢| |
項目摘要
高精度量子力學計算必須同時考慮相對論效應和多體效應。本項目旨在將申請人發展的精確二分量相對論量子力學方程與波函式理論相結合，發展新一代相對論多體電子結構理論、方法與程式，以對周期表中所有元素的基態、激發態進行高精度計算。擬發展的二分量相對論多體理論方法包括：（1）單參考態方法（如MP2、CC等）及其線性回響理論；（2）多參考態方法（如MCSCF、MRCI、MRPT等）及其線性回響理論；（3）束縛態相互作用方法（CSI）。該方法將採用first dynamical then static而不是傳統first static then dynamical的策略；（4）疊代組態相互作用方法（ICI）以有效求解FCI方程；（5）WFT in DFT方法。即先對體系進行密度泛函計算，再對體系局部進行高精度波函式理論計算。項目結束後將完成一個獨立完整、功能強大的計算軟體包BDF。
