引用说明

使用BDF进行相关计算，请引用下面的相关文献

  1. Wenjian Liu, Gongyi Hong, Dadi Dai, Lemin Li, and Michael Dolg. The Beijing four-component density functional program package (BDF) and its application to EuO, EuS, YbO and YbS Theoretical Chemistry Accounts, 96(2):75–83, Jul 1997. doi:10.1007/s002140050207.

  2. Yong Zhang, Bingbing Suo, Zikuan Wang, Ning Zhang, Zhendong Li, Yibo Lei, Wenli Zou, Jun Gao, Daoling Peng, Zhichen Pu, Yunlong Xiao, Qiming Sun, Fan Wang, Yongtao Ma, Xiaopeng Wang, Yang Guo, and Wenjian Liu. BDF: A relativistic electronic structure program package The Journal of Chemical Physics, 152(6):064113, 2020. doi:10.1063/1.5143173.

  3. Wenjian Liu, Fan Wang, and Lemin Li. The Beijing Density Functional (BDF) Program Package: Methodologies and Applications Journal of Theoretical and Computational Chemistry, 02(02):257–272, 2003. doi:10.1142/S0219633603000471.

  4. Wenjian Liu, Fan Wang, and Lemin Li. Relativistic Density Functional Theory: The BDF Program Package, chapter 9, pages 257–282. Volume 5. World Scientific Publishing, 2004. doi:10.1142/9789812794901_0009.

如果涉及使用DFT或TDDFT方法进行基态/激发态结构优化，请额外引用下面的相关文献

  1. Zikuan Wang, Zhendong Li, Yong Zhang, and Wenjian Liu. Analytic energy gradients of spin-adapted open-shell time-dependent density functional theory The Journal of Chemical Physics, 153(16):164109, 2020. doi:10.1063/5.0025428.

如果涉及采用sf-X2C-SA-TDDFT/SOC方法计算激发态之间的自旋轨道耦合，请额外引用下面的相关文献

  1. Zhendong Li, Bingbing Suo, Yong Zhang, Yunlong Xiao, and Wenjian Liu. Combining spin-adapted open-shell TD-DFT with spin–orbit coupling Molecular Physics, 111(24):3741–3755, 2013. doi:10.1080/00268976.2013.785611.

  2. Zhendong Li, Yunlong Xiao, and Wenjian Liu. On the spin separation of algebraic two-component relativistic Hamiltonians The Journal of Chemical Physics, 137(15):154114, 2012. doi:10.1063/1.4758987.

  3. Zhendong Li, Yunlong Xiao, and Wenjian Liu. On the spin separation of algebraic two-component relativistic Hamiltonians: Molecular properties The Journal of Chemical Physics, 141(5):054111, 2014. doi:10.1063/1.4891567.

如果涉及采用NAC-TDDFT方法计算非绝热耦合，请额外引用下面的相关文献

  1. Zhendong Li and Wenjian Liu. First-order nonadiabatic coupling matrix elements between excited states: A Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels The Journal of Chemical Physics, 141(1):014110, 2014. doi:10.1063/1.4885817.

  2. Zhendong Li, Bingbing Suo, and Wenjian Liu. First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels The Journal of Chemical Physics, 141(24):244105, 2014. doi:10.1063/1.4903986.

  3. Zikuan Wang, Chenyu Wu, and Wenjian Liu. NAC-TDDFT: Time-Dependent Density Functional Theory for Nonadiabatic Couplings Accounts of Chemical Research, 54(17):3288–3297, 2021. doi:10.1021/acs.accounts.1c00312.

如果涉及和采用溶剂化效应，请额外引用下面的文献

  1. Eric Cancès, Yvon Maday, and Benjamin Stamm. Domain decomposition for implicit solvation models The Journal of Chemical Physics, 139(5):054111, 2013. URL: https://doi.org/10.1063/1.4816767, arXiv:https://doi.org/10.1063/1.4816767, doi:10.1063/1.4816767.

  2. Filippo Lipparini, Benjamin Stamm, Eric Cancès, Yvon Maday, and Benedetta Mennucci. Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives Journal of Chemical Theory and Computation, 9(8):3637–3648, 2013. PMID: 26584117. URL: https://doi.org/10.1021/ct400280b, arXiv:https://doi.org/10.1021/ct400280b, doi:10.1021/ct400280b.

  3. Filippo Lipparini, Giovanni Scalmani, Louis Lagardère, Benjamin Stamm, Eric Cancès, Yvon Maday, Jean-Philip Piquemal, Michael J. Frisch, and Benedetta Mennucci. Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy The Journal of Chemical Physics, 141(18):184108, 2014. URL: https://doi.org/10.1063/1.4901304, arXiv:https://doi.org/10.1063/1.4901304, doi:10.1063/1.4901304.