Efficient methods to calculate dynamic hyperpolarizability tensors by time-dependent density-functional theory
Heinze H, Della Sala F, Görling A (2002)
Publication Type: Journal article, Original article
Publication year: 2002
Journal
Original Authors: Heinze H.H., Sala F.D., Görling A.
Publisher: American Institute of Physics (AIP)
Book Volume: 116
Pages Range: 9624-9640
Journal Issue: 22
DOI: 10.1063/1.1476014
Abstract
Noniterative methods for calculating dynamic hyperpolarizability tensors of molecules were presented. A derivation of time-dependent density-functional theory (DFT) was provided. Working equations to treat linear and nonlinear response properties of electronic systems by DFT in the frequency domain were given. Results showed that the effect of substituents in benzene and stilbene on the hyperpolarizability was well described by DFT at the adiabatic local density level.
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APA:
Heinze, H., Della Sala, F., & Görling, A. (2002). Efficient methods to calculate dynamic hyperpolarizability tensors by time-dependent density-functional theory. Journal of Chemical Physics, 116(22), 9624-9640. https://doi.org/10.1063/1.1476014
MLA:
Heinze, H.H., Fabio Della Sala, and Andreas Görling. "Efficient methods to calculate dynamic hyperpolarizability tensors by time-dependent density-functional theory." Journal of Chemical Physics 116.22 (2002): 9624-9640.
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