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
Academic Honor:
Honors and Titles:
The Last Update Time:..
Current position:
Home>>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, andW. 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).
