Subsystem real-time time dependent density functional theory
نویسندگان
چکیده
منابع مشابه
Subsystem real-time time dependent density functional theory.
We present the extension of Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) to real-time Time Dependent Density Functional Theory (rt-TDDFT). FDE is a DFT-in-DFT embedding method that allows to partition a larger Kohn-Sham system into a set of smaller, coupled Kohn-Sham systems. Additional to the computational advantage, FDE provides physical insight into...
متن کاملReal-time linear response for time-dependent density-functional theory.
We present a linear-response approach for time-dependent density-functional theories using time-adiabatic functionals. The resulting theory can be performed both in the time and in the frequency domain. The derivation considers an impulsive perturbation after which the Kohn-Sham orbitals develop in time autonomously. The equation describing the evolution is not strictly linear in the wave funct...
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 کاملCorrelation in time-dependent density-functional theory
The exact time-dependent correlation energy in time-dependent density-functional theory is shown to sometimes become positive, which is impossible with most present TDDFT approximations. Both the correlation potential and energy can be strongly nonlocal in time. A new inequality is derived for the time-dependent exchange-correlation energy. The correlation energy appears to scale to a constant ...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2015
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4918276