Time-Dependent Density Functional Theory Formulated Using the Interaction-Site Model
نویسندگان
چکیده
منابع مشابه
Investigating interaction-induced chaos using time-dependent density-functional theory
Adam Wasserman, Neepa T. Maitra, and Eric J. Heller Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, Massachusetts 02138, USA Department of Physics and Astronomy, Hunter College and City University of New York, 695 Park Avenue, New York, New York 10021, USA Department of Physics, Harvard University, 17 Oxford Street Cambridge, Massachusetts 02138, U...
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 کاملDynamical exchange interaction from time-dependent spin density functional theory
We report on ab initio time-dependent spin-dynamics simulations for a two-center magnetic molecular complex within the framework of the time-dependent noncollinear spin-density functional theory. In particular, we discuss how the dynamical behavior of the ab initio spin-density in the time domain can be mapped onto a model Hamiltonian based on the classical Heisenberg spin-spin interaction JS1 ...
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...
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ژورنال
عنوان ژورنال: Journal of the Physical Society of Japan
سال: 2011
ISSN: 0031-9015,1347-4073
DOI: 10.1143/jpsj.80.034801