Calculating frequency-dependent hyperpolarizabilities using time-dependent density functional theory
نویسندگان
چکیده
منابع مشابه
0 Frequency dependent hyperpolarizabilities of atoms ; calculations using density - functional theory
Using the orbitals generated by the van Leeuwen-Baerends potential [Phys. Rev. A 49, 2421 (1994)], we calculate frequency-dependent response properties of the noble gas atoms of helium, neon and argon and the alkaline earth atoms of berrylium and magnisium, with particular emphasis on their nonlinear polarizabilities. For this, we employ the time-dependent Kohn-Sham formalism with the adiabatic...
متن کاملTime-dependent density functional theory.
Time-dependent density functional theory (TDDFT) can be viewed as an exact reformulation of time-dependent quantum mechanics, where the fundamental variable is no longer the many-body wave function but the density. This time-dependent density is determined by solving an auxiliary set of noninteracting Schrodinger equations, the Kohn-Sham equations. The nontrivial part of the many-body interacti...
متن کاملTime-Dependent Density Functional Theory
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متن کاملProgress in time-dependent density-functional theory.
The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s is based on the idea that the complicated N-electron wave function can be replaced with the mathematically simpler 1-electron charge density in electronic structure calculations of the ground stationary state. As such, ordinary DFT cannot treat time-dependent (TD) problems nor describe...
متن کاملExcitations in time-dependent density-functional theory.
An approximate solution to the time-dependent density-functional theory response equations for finite systems is developed, yielding corrections to the single-pole approximation. These explain why allowed Kohn-Sham transition frequencies and oscillator strengths are usually good approximations to the true values, and why sometimes they are not. The approximation yields simple expressions for Gö...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 1998
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.477762