Time-dependent density functional theory based Ehrenfest dynamics
نویسندگان
چکیده
منابع مشابه
Time-dependent density functional theory based Ehrenfest dynamics.
Time-dependent density functional theory based Ehrenfest dynamics with atom-centered basis functions is developed in present work. The equation of motion for electrons is formulated in terms of first-order reduced density matrix and an additional term arises due to the time-dependence of basis functions through their dependence on nuclear coordinates. This time-dependence of basis functions tog...
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We derive the spin-wave dynamics of a magnetic material from the time-dependent spin-density-functional theory in the linear response regime. The equation of motion for the magnetization includes, besides the static spin stiffness, a "Berry curvature" correction and a damping term. A gradient expansion scheme based on the homogeneous spin-polarized electron gas is proposed for the latter two qu...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2011
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.3615958