Supervisor of Doctorate Candidates
Supervisor of Master's Candidates
School/Department:现代物理研究所
Business Address:物理楼802室
Alma Mater:南开大学
Discipline:Atomic and Molecular Physics
Theoretical Physics
Condensed Matter Physics
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>>Research Focus
Computational methods in the relativistic quantum chemistry
Relativistic quantum chemistry.
[1] W. Zou, M. Filatov, and D. Cremer, Development, Implementation, and Application of an Analytic Second Derivative Formalism for the Normalized Elimination of the Small Component Method, J. Chem. Theory Comput. 8, 2617 (2012).
[2] W. Zou, M. Filatov, and D. Cremer, Analytic calculation of second-order electric response properties with the Normalized Elimination of the Small Component (NESC) method, J. Chem. Phys. 137, 084108 (2012).
[3] D. Cremer, W. Zou, and M. Filatov, Dirac-exact relativistic methods: The Normalized Elimination of the Small Component Method, WIREs Comput. Mol. Sci. 4, 436-467 (2014).
[4] W. Zou, M. Filatov, and D. Cremer, Analytical energy gradient for the two-component normalized elimination of the small component method, J. Chem. Phys. 142, 214106 (2015).
[5] T. Yoshizawa, W. Zou, and D. Cremer, Calculations of electric dipole moments and static dipole polarizabilities based on the two-component normalized elimination of the small component method, J. Chem. Phys. 145, 184104 (2016).
[6] T. Yoshizawa, M. Filatov, D. Cremer, W. Zou, Calculation of contact densities and Mössbauer isomer shifts utilising the Dirac-exact two-component normalised elimination of the small component (2c-NESC) method, Mol. Phys. 117, 1164-1171 (2019).
[7] W. Zou, G. Guo, B. Suo, and W. Liu, Analytic Energy Gradients and Hessians of Exact Two-Component Relativistic Methods: Efficient Implementation and Extensive Applications, J. Chem. Theory Comput. 16, 1541-1554 (2020).
[8] H. Zhu, C. Gao, M. Filatov, and W. Zou, Mössbauer isomer shifts and effective contact densities obtained by the exact two-component (X2C) relativistic method and its local variants, Phys. Chem. Chem. Phys. 22, 26776-26786 (2020).
