期刊
JOURNAL OF CHEMICAL PHYSICS
卷 119, 期 17, 页码 8809-8823出版社
AMER INST PHYSICS
DOI: 10.1063/1.1614240
关键词
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The response of the density matrix to an external field is calculated in the adiabatic time-dependent density functional (TDDFT) theory by mapping the equation of motion for the driven single-electron density matrix into the dynamics of coupled harmonic oscillators. The resulting nonlinear response functions and the closed expressions for nonlinear frequency-dependent polarizabilities are derived. These expressions include transition densities and frequencies calculated in the linear response TDDFT, and higher order functional derivatives of the exchange-correlation functional. Limitations of the applicability of the traditional sum over states approach for computing the nonlinear response to the TDDFT are discussed. (C) 2003 American Institute of Physics.
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