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Lecture Wenjian Liu


26 maart 2007 FWN-Building 5118.-152, Nijenborgh 4, 9747 AG, Groningen
Speaker:Prof. Wenjian Liu
Affiliation:Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing, P.R. China
Title:Time-dependent relativistic density functional theory
Date:Mon Mar 26, 2007
Location:FWN-Building 5118.-152
Host:Ria Broer
Telephone:+31 50 363 4374


Since relativistic density functional theory is so far the only first principles method for describing large and complex systems containing heavy elements, it is of great value to extend it to the time-dependent domain in order to describe excited states and dynamical properties of heavy elements. In this presentation I shall discuss the underlying formalism,[1,2] focusing particularly on the appropriate form of the exchange-correlation kernel. A unified matrix formulation is developed, in which the nonrelativistic counterpart appears only as a special case. Furthermore, a non-empirical frequency-dependent exchange-correlation kernel[4] is proposed to account for excitations dominated by singles yet contaminated by doubles. Technical issues concerning the implementation and selected results will be discussed as well. [1] J. Gao, W. Liu, B. Song, and C. Liu, J. Chem. Phys. 121, 6658 (2004). [2] J. Gao, W. Zou, W. Liu, Y. Xiao, D. Peng, B. Song, and C. Liu, J. Chem. Phys. 123, 054102 (2005). [3] D. Peng, W. Zou, W. Liu, J. Chem. Phys. 123, 144101 (2005). [4] L. Cheng, W. Liu, and D. Mukherjee (unpublished)
Laatst gewijzigd:22 oktober 2012 14:30