arXiv subjects

I. V. Tokatly

Publications and source records attributed to I. V. Tokatly.

At least 55 records · Page 3Linked to original sources

arXiv2011

Time-dependent density-functional and reduced density-matrix methods for few electrons: Exact versus adiabatic approximations

To address the impact of electron correlations in the linear and non-linear response regimes of interacting many-electron systems exposed to time-dependent external fields, we study one-dimensional (1D) systems where the interacting problem is solved exactly by exploiting the mapping of the 1D $N$-electron problem onto an $N$-dimensional single electron problem. We analyze the performance of the recently derived 1D local density approximation as well as the exact-exchange orbital functional for those systems. We show that the interaction with an external resonant laser field shows Rabi oscillations which are detuned due to the lack of memory in adiabatic approximations. To investigate situations where static correlations play a role, we consider the time-evolution of the natural occupation numbers associated to the reduced one-body density matrix. Those studies shed light on the non-locality and time-dependence of the exchange and correlation functionals in time-dependent density and density-matrix functional theories.

cond-mat.other↗

arXiv2011

Non-linear phenomena in time-dependent density-functional theory: What Rabi physics can teach us

Through the exact solution of a two-electron system interacting with a monochromatic laser we prove that all adiabatic density functionals within time-dependent density-functional theory are not able to discern between resonant and non-resonant (detuned) Rabi oscillations. This is rationalized in terms of a fictitious dynamical exchange-correlation (xc) detuning of the resonance while the laser is acting. The non-linear dynamics of the Kohn-Sham system shows the characteristic features of detuned Rabi oscillations even if the exact resonant frequency is used. We identify the source of this error in a contribution from the xc-functional to the non-linear equations describing the electron dynamics in an effective two-level system. The constraint of preventing the detuning introduces a new strong condition to be satisfied by approximate xc-functionals.

cond-mat.other↗

arXiv2011

Quantum Optimal Control Theory in the Linear Response Formalism

Quantum optimal control theory (QOCT) aims at finding an external field that drives a quantum system in such a way that optimally achieves some predefined target. In practice this normally means optimizing the value of some observable, a so called merit function. In consequence, a key part of the theory is a set of equations, which provides the gradient of the merit function with respect to parameters that control the shape of the driving field. We show that these equations can be straightforwardly derived using the standard linear response theory, only requiring a minor generalization -- the unperturbed Hamiltonian is allowed to be time-dependent. As a result, the aforementioned gradients are identified with certain response functions. This identification leads to a natural reformulation of QOCT in term of the Keldysh contour formalism of the quantum many-body theory. In particular, the gradients of the merit function can be calculated using the diagrammatic technique for non-equilibrium Green's functions, which should be helpful in the application of QOCT to computationally difficult many-electron problems.

quant-ph↗

arXiv2011

Density functional theory beyond the linear regime: Validating adiabatic LDA

We present a local density approximation (LDA) for one-dimensional (1D) systems interacting via the soft-Coulomb interaction based on quantum Monte-Carlo calculations. Results for the ground-state energies and ionization potentials of finite 1D systems show excellent agreement with exact calculations, obtained by exploiting the mapping of an $N$-electron system in $d$ dimensions, onto a single electron in $N\times d$ dimensions properly symmetrized by the Young diagrams. We conclude that 1D LDA is of the same quality as its three-dimensional (3D) counterpart, and we infer conclusions about 3D LDA. The linear and non-linear time-dependent responses of 1D model systems using LDA, exact exchange, and the exact solution are investigated and show very good agreement in both cases, except for the well known problem of missing double excitations. Consequently, the 3D LDA is expected to be of good quality beyond linear response. In addition, the 1D LDA should prove useful in modeling the interaction of atoms with strong laser fields, where this specific 1D model is often used.

cond-mat.str-el↗

arXiv2011

A unified approach to the density-potential mapping in a family of time-dependent density functional theories

It is shown that the density-potential mapping and the ${\cal V}$-representability problems in the time-dependent current density functional theory (TDCDFT) are reduced to the solution of a certain many-body nonlinear Schrödinger equation (NLSE). The derived NLSE for TDCDFT adds a link which bridges the earlier NLSE-based formulations of the time-dependent deformation functional theory (TDDefFT) and the time-dependent density functional theory (TDDFT). We establish close relations between the nonlinear many-body problems which control the existence of TDCDFT, TDDFT, and TDDefFT, and thus develop a unified point of view on the whole family of the TDDFT-like theories.

cond-mat.str-el↗

arXiv2010

Time-dependent current density functional theory on a lattice

A rigorous formulation of time-dependent current density functional theory (TDCDFT) on a lattice is presented. The density-to-potential mapping and the ${\cal V}$-representability problems are reduced to a solution of a certain nonlinear lattice Schrödinger equation, to which the standard existence and uniqueness results for nonliner differential equations are applicable. For two versions of the lattice TDCDFT we prove that any continuous in time current density is locally ${\cal V}$-representable (both interacting and noninteracting), provided in the initial state the local kinetic energy is nonzero everywhere. In most cases of physical interest the ${\cal V}$-representability should also hold globally in time. These results put the application of TDCDFT to any lattice model on a firm ground, and open a way for studying exact properties of exchange correlation potentials.

cond-mat.str-el↗

arXiv2010

D'yakonov-Perel' spin relaxation for degenerate electrons in the electron-hole liquid

We present an analytical study of the D'yakonov-Perel' spin relaxation time for degenerate electrons in a photo-excited electron-hole liquid in intrinsic semiconductors exhibiting a spin-split band structure. The D'yakonov-Perel' spin relaxation of electrons in these materials is controlled by electron-hole scattering, with small corrections from electron-electron scattering and virtually none from electron-impurity scattering. We derive simple expressions (one-dimensional and two-dimensional integrals respectively) for the effective electron-hole and electron-electron scattering rates which enter the spin relaxation time calculation. The electron-hole scattering rate is found to be comparable to the scattering rates from impurities in the electron liquid - a common model for n-type doped semiconductors. As the density of electron-hole pairs decreases (within the degenerate regime), a strong enhancement of the scattering rates and a corresponding slowing down of spin relaxation is predicted due to exchange and correlation effects in the electron-hole liquid. In the opposite limit of high density, the original D'yakonov-Perel' model fails due to decreasing scattering rates and is eventually superseded by free precession of individual quasiparticle spins.

cond-mat.mtrl-sci↗

arXiv2010

Orbital momentum Hall effect in p-doped graphane

It is shown that an electric field applied to p-doped graphane generates a dissipationless orbital momentum Hall current. In the clean limit the corresponding Hall conductivity is independent of the concentration of holes. The Hall effect is related to the $2π$-Berry phase accumulated when heavy and light holes are transported around the degeneracy point in the center of the Brillouin zone. This also leads to the orbital momentum edge currents in the equilibrium state, and to the accumulation of the orbital momentum at the edges when the system is driven out of equilibrium.

cond-mat.mes-hall↗

arXiv2010

Duality of the spin and density dynamics for two-dimensional electrons with a spin-orbit coupling

We study spin dynamics in a two-dimensional electron gas with a pure gauge non-Abelian spin-orbit field, for which systems with balanced Rashba and Dresselhaus spin-orbit couplings, and the (110)-axis grown GaAs quantum wells are typical examples. We demonstrate the duality of the spin evolution and the electron-density dynamics in a system without spin-orbit coupling, which considerably simplifies and deepens the analysis of spin-dependent processes. This duality opens a venue for the understanding of this class of systems, highly interesting for their applications in spintronics, through known properties of the systems without spin-orbit coupling.

cond-mat.mes-hall↗

arXiv2010

Diffusive and precessional spin dynamics in a two-dimensional electron gas with disorder: a gauge theory view

We develop a gauge theory for diffusive and precessional spin dynamics in two-dimensional electron gas with disorder. Our approach reveals a direct connections between the absence of the equilibrium spin current and strong anisotropy in the spin relaxation: both effects arise if the spin-orbit coupling is reduced to a pure gauge SU(2) field. In this case, by a gauge transformation in the form of a local SU(2) rotation in the spin subspace the spin-orbit coupling can be removed. The resulting spin dynamics is exactly described in terms of two kinetic coefficients: the spin diffusion and electron mobility. After the inverse transformation, full diffusive and precessional spin density dynamics, including the anisotropic spin relaxation, formation of stable spin structures, and spin precession induced by a macroscopic current, is restored. Explicit solutions of the spin evolution equations are found for the initially uniform spin density and for stable nonuniform structures. Our analysis demonstrates a universal relation between the spin relaxation rate and spin diffusion coefficient.

cond-mat.other↗

arXiv2010

Gauge-Invariant Formulation of Spin-Current-Density Functional Theory

Spin-currents and non-abelian gauge potentials in electronic systems can be treated by spin-current-density functional theory, whose main input is the exchange-correlation (xc) energy expressed as a functional of spin-currents. Constructing a functional of spin currents that is invariant under U(1)$\times$SU(2) transformations is a long-standing challenge. We solve the problem by expressing the energy as a functional of a new variable we call "invariant vorticity". As an illustration we construct the xc energy functional for a two-dimensional electron gas with linear spin-orbit coupling and show that it is proportional to the fourth power of the spin current.

cond-mat.mtrl-sci↗

arXiv2010

Anti-adiabatic limit of the exchange-correlation kernels of an inhomogeneous electron gas

We express the high-frequency (anti-adiabatic) limit of the exchange-correlation kernels of an inhomogeneous electron gas in terms of the following equilibrium properties: the ground-state density, the kinetic stress tensor, the pair-correlation function, and the ground-state exchange-correlation potential. Of these quantities, the first three are amenable to exact evaluation by Quantum Monte Carlo methods, while the last can be obtained from the inversion of the Kohn-Sham equation for the ground-state orbitals. The exact scalar kernel, in this limit, is found to be of very long range in space, at variance with the kernel that is used in the standard local density approximation. The anti-adiabatic xc kernels should be useful in calculations of excitation energies by time-dependent DFT in atoms, molecules, and solids, and provides a solid basis for interpolation between the low- and high-frequency limits of the xc kernels.

cond-mat.str-el↗

arXiv2010

Continuum Mechanics for Quantum Many-Body Systems: The Linear Response Regime

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 integro-differential 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.

cond-mat.other↗

arXiv2009

Is there a physical meaning of the natural orbitals? Analysis of exactly solvable models

We investigate the suitability of natural orbitals as a basis for describing many-body excitations. We analyze to which extend the natural orbitals describe both bound as well as ionized excited states and show that depending on the specifics of the excited state the ground-state natural orbitals yield a good approximation or not. We show that the success of reduced density-matrix functional theory in describing molecular dissociation lies in the flexibility provided by fractional occupation numbers while the role of the natural orbitals is minor.

cond-mat.other↗

arXiv2009

Exact Kohn-Sham potential of strongly correlated finite systems

The dissociation of molecules, even the most simple hydrogen molecule, cannot be described accurately within density functional theory because none of the currently available functionals accounts for strong on-site correlation. This problem has led to a discussion of properties that the local Kohn-Sham potential has to satisfy in order to correctly describe strongly correlated systems. We derive an analytic expression for this potential at the dissociation limit and show that the numerical calculations for a one-dimensional two electron model system indeed approach and reach this limit. It is shown that the functional form of the potential is universal, i.e. independent of the details of the system.

cond-mat.str-el↗

arXiv2009

Linear Continuum Mechanics for Quantum Many-Body Systems

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 co-moving 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.

cond-mat.str-el↗

arXiv2009

Time-dependent current density functional theory via time-dependent deformation functional theory: A constrained search formulation in the time domain

The logical structure and the 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 becomes obvious. In particular, this leaves no room for any doubt concerning predictive power of the theory.

cond-mat.str-el↗

arXiv2008

Lorentz shear modulus of fractional quantum Hall states

We show that the Lorentz shear modulus of macroscopically homogeneous electronic states in the lowest Landau level is proportional to the bulk modulus of an equivalent system of interacting classical particles in the thermodynamic limit. Making use of this correspondence we calculate the Lorentz shear modulus of Laughlin's fractional quantum Hall states at filling factor $ν=1/m$ ($m$ an odd integer) and find that it is equal to $\pm \hbar mn/4$, where $n$ is the density of particles and the sign depends on the direction of magnetic field. This is in agreement with the recent result obtained by Read in arXiv:0805.2507 and corrects our previous result published in Phys. Rev. B {\bf 76}, 161305 (R) (2007).

cond-mat.mes-hall↗