Quantum many-body dynamics in a Lagrangian frame: II. Geometric formulation of time-dependent density functional theory

Physical Review B 71, 165105 (2005)

Quantum many-body dynamics in a Lagrangian frame: II. Geometric formulation of time-dependent density functional theory

I. V. Tokatly

We formulate equations of time-dependent density functional theory (TDDFT) in the comoving Lagrangian reference frame. The main advantage of the Lagrangian description of many-body dynamics is that in the comoving frame the current density vanishes, while the density of particles becomes independent of time. Therefore a comoving observer will see a picture which is very similar to that seen in the equilibrium system from the laboratory frame. It is shown that the most natural set of basic variables in TDDFT includes the Lagrangian coordinate, xi , a symmetric deformation tensor gµnu, and a skew-symmetric vorticity tensor, Fµnu. These three quantities, respectively, describe the translation, deformation, and the rotation of an infinitesimal fluid element. Reformulation of TDDFT in terms of new basic variables resolves the problem of nonlocality and thus allows us to regularly derive a local nonadiabatic approximation for exchange correlation (xc) potential. Stationarity of the density in the comoving frame makes the derivation to a large extent similar to the derivation of the standard static local density approximation. We present a few explicit examples of nonlinear nonadiabatic xc functionals in a form convenient for practical applications.

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http://dx.doi.org/10.1103/PhysRevB.71.165105

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