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arXiv:cond-mat/0612254 · Physical Review B

Time-dependent deformation functional theory

I. V. Tokatly

Published Mar 5, 2007• 49 citations
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Abstract

We present a constructive derivation of a time-dependent deformation functional theory---a collective variable approach to the nonequilibrium quantum many-body problem. It is shown that the motion of infinitesimal fluid elements (i.e., a set of Lagrangian trajectories) in an interacting quantum system is governed by a closed hydrodynamics equation with the stress force being a universal functional of Green's deformation tensor ${g}_{ij}$. Since the Lagrangian trajectories uniquely determine the current density, this approach can be also viewed as a representation of the time-dependent current-density functional theory. To derive the above theory, we separate a ``convective'' and a ``relative'' motions of particles by reformulating the many-body problem in a comoving Lagrangian frame. Then, we prove that a properly defined many-body wave function (and thus any observable) in the comoving frame is a universal functional of the deformation tensor. Both the hydrodynamic and the Kohn-Sham formulations of the theory are presented. In the Kohn-Sham formulation, we derive a few exact representations of the exchange-correlation potentials, and discuss their implication for construction of nonadiabatic approximations. We also discuss a relation of the present approach to a recent continuum mechanics of the incompressible quantum Hall liquids.

DOI
10.1103/physrevb.75.125105

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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, $\mathbf{\ensuremath{\xi}}$, a symmetric deformation tensor ${g}_{\ensuremath{\mu}\ensuremath{\nu}}$, and a skew-symmetric vorticity tensor, ${F}_{\ensuremath{\mu}\ensuremath{\nu}}$. 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.
We formulate equations of motion and conservation laws for a quantum many-body system in a co-moving Lagrangian reference frame. It is shown that generalized inertia forces in the co-moving frame are described by Green's deformation tensor ${g}_{\ensuremath{\mu}\ensuremath{\nu}}(\mathbf{\ensuremath{\xi}},t)$ and a skew-symmetric vorticity tensor ${\stackrel{\ifmmode \tilde{}\else \~{}\fi{}}{F}}_{\ensuremath{\mu}\ensuremath{\nu}}(\mathbf{\ensuremath{\xi}},t)$, where $\mathbf{\ensuremath{\xi}}$ in the Lagrangian coordinate. Equations of motion are equivalent to those for a quantum many-body system in a space with time-dependent metric ${g}_{\ensuremath{\mu}\ensuremath{\nu}}(\mathbf{\ensuremath{\xi}},t)$ in the presence of an effective magnetic field ${\stackrel{\ifmmode \tilde{}\else \~{}\fi{}}{F}}_{\ensuremath{\mu}\ensuremath{\nu}}(\mathbf{\ensuremath{\xi}},t)$. To illustrate the general formalism we apply it to the proof of the harmonic potential theorem. As another example of application we consider a fast long wavelength dynamics of a Fermi system in the dynamic Hartree approximation. In this case the kinetic equation in the Lagrangian frame can be solved explicitly. This allows us to formulate the description of a Fermi gas in terms of an effective nonlinear elasticity theory. We also discuss a relation of our results to time-dependent density functional theory.
The logical structure and basic theorems of time-dependent current density functional theory (TDCDFT) are analyzed and reconsidered from the point of view of recently proposed time-dependent deformation functional theory (TDDefFT). It is shown that the formalism of TDDefFT allows to avoid a traditional external potential-to-density/current mapping. Instead the theory is formulated in a form similar to the constrained search procedure in the ground state DFT. Within this formulation of TDCDFT all basic functionals appear from the solution of a constrained universal many-body problem in a comoving reference frame, which is equivalent to finding a conditional extremum of a certain universal action functional. As a result the physical origin of the universal functionals entering the theory, as well as their proper causal structure become obvious. In particular, this leaves no room for any doubt concerning the predictive power of the theory.
We develop the continuum mechanics of quantum many-body systems in the linear response regime. The basic variable of the theory is the displacement field, for which we derive a closed equation of motion under the assumption that the time-dependent wave function in a locally comoving reference frame can be described as a geometric deformation of the ground-state wave function. We show that this equation of motion is exact for systems consisting of a single particle, and for all systems at sufficiently high frequency, and that it leads to an excitation spectrum that has the correct integrated strength. The theory is illustrated by simple model applications to one- and two-electron systems.
A time-dependent density-functional formalism is developed for many-electron systems subjected to external electric and magnetic fields with arbitrary time dependence. The single-particle current density is shown to determine uniquely the time-dependent scalar and vector potentials characterizing the system, and hence also the many-particle wave function. A Levy-type universal functional is defined, and practical schemes for the calculation of electron density and the current density through hydrodynamical as well as a set of single-particle Kohn-Sham-like equations are proposed. The gauge invariance of the present self-consistent formalism is also proved.
We derive a closed equation of motion for the current density of an inhomogeneous quantum many-body system under the assumption that the time-dependent wave function can be described as a geometric deformation of the ground-state wave function. By describing the many-body system in terms of a single collective field we provide an alternative to traditional approaches, which emphasize one-particle orbitals. We refer to our approach as continuum mechanics for quantum many-body systems. In the linear response regime, the equation of motion for the displacement field becomes a linear fourth-order integrodifferential equation, whose only inputs are the one-particle density matrix and the pair-correlation function of the ground state. The complexity of this equation remains essentially unchanged as the number of particles increases. We show that our equation of motion is a Hermitian eigenvalue problem, which admits a complete set of orthonormal eigenfunctions under a scalar product that involves the ground-state density. Further, we show that the excitation energies derived from this approach satisfy a sum rule which guarantees the exactness of the integrated spectral strength. Our formulation becomes exact for systems consisting of a single particle and for any many-body system in the high-frequency limit. The theory is illustrated by explicit calculations for simple one- and two-particle systems.