Time-dependent density-functional theory for electronic excitations in materials: basics and perspectives

Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple and pedagogical explanation, using a two-level system, which shows how the basic TDDFT formalism for excitation energies works. There is currently an intense effort underway to develop TDDFT methodologies for the charge and spin dynamics in extended systems, to calculate optical properties of bulk and nanostructured materials, and to study transport through molecular junctions. The second part of this paper highlights some challenges and recent advances of TDDFT in these areas. Two examples are discussed: excitonic effects in insulators and intersubband plasmon excitations in doped semiconductor quantum wells.Comment: 15 pages, 2 figures, International Conference on Materials Discovery and Databases: Materials Informatics and DF

Nonadiabatic Time-Dependent Spin-Density Functional Theory for strongly correlated systems

We propose a nonadiabatic time-dependent spin-density functional theory (TDSDFT) approach for studying the single-electron excited states and the ultrafast response of systems with strong electron correlations. The correlations are described by the correlation part of the nonadiabatic exchange-correlation (XC) kernel, which is constructed by using some exact results for the Hubbard model of strongly correlated electrons. We demonstrate that the corresponding nonadiabatic XC kernel reproduces main features of the spectrum of the Hubbard dimer and infinite-dimensional Hubbard model, some of which are impossible to obtain within the adiabatic approach. The theory may be applied for DFT study of strongly correlated electron systems in- and out-of-equilibrium, including the important case of nanostructures, for which it leads to a dramatic reduction of necessary computational power

On temperature versus doping phase diagram of high critiical temperature superconductors

The attempt to describe the bell-shape dependence of the critical temperature of high-$T_{c}$ superconductors on charge carriers density is made. Its linear increase in the region of small densities (underdoped regime) is proposed to explain by the role of the order parameter phase 2D fluctuations which become less at this density growth. The critical temperature suppression in the region of large carrier densities (overdoped regime) is connected with the appearance (because of doping) of the essential damping of long-wave bosons which in the frame of the model proposed define the mechanism of indirect inter-fermion attraction.Comment: 15 pages, 3 figures, EMTE

Time-dependent density-functional theory of exciton-exciton correlations in the nonlinear optical response

We analyze possible nonlinear exciton-exciton correlation effects in the optical response of semiconductors by using a time-dependent density-functional theory (TDDFT) approach. For this purpose, we derive the nonlinear (third-order) TDDFT equation for the excitonic polarization. In this equation, the nonlinear time-dependent effects are described by the time-dependent (non-adiabatic) part of the effective exciton-exciton interaction, which depends on the exchange-correlation (XC) kernel. We apply the approach to study the nonlinear optical response of a GaAs quantum well. In particular, we calculate the 2D Fourier spectra of the system and compare it with experimental data. We find that it is necessary to use a non-adiabatic XC kernel to describe excitonic bound states - biexcitons, which are formed due to the retarded TDDFT exciton-exciton interaction

Characteristics of Flow Past Fuselages and Wing-Fuselage Systems of Gliders

The results are presented for visualization tests and measurements of the velocity field in diffusion regions (with a positive pressure gradient) for fuselages and transition regions between the wing and the fuselage. Wind tunnel and flight tests were performed. Specific emphasis was placed on examining the secondary flow influencing separation acceleration and the influence of the geometrical form of the wing fuselage system manifested by the occurrence of secondary flows of various types

Non-equilibrium properties of the S=1/2 Heisenberg model in a time-dependent magnetic field

The time-dependent behavior of the Heisenberg model in contact with a phonon heat bath and in an external time-dependent magnetic field is studied by means of a path integral approach. The action of the phonon heat bath is taken into account up to the second order in the coupling to the heath bath. It is shown that there is a minimal value of the magnetic field below which the average magnetization of the system does not relax to equilibrium when the external magnetic field is flipped. This result is in qualitative agreement with the mean field results obtained within $\phi^{4}$-theory.Comment: To be published in Physica

Inhomogeneous spectral moment sum rules for the retarded Green function and self-energy of strongly correlated electrons or ultracold fermionic atoms in optical lattices

Spectral moment sum rules are presented for the inhomogeneous many-body problem described by the fermionic Falicov-Kimball or Hubbard models. These local sum rules allow for arbitrary hoppings, site energies, and interactions. They can be employed to quantify the accuracy of numerical solutions to the inhomogeneous many-body problem like strongly correlated multilayered devices, ultracold atoms in an optical lattice with a trap potential, strongly correlated systems that are disordered, or systems with nontrivial spatial ordering like a charge density wave or a spin density wave. We also show how the spectral moment sum rules determine the asymptotic behavior of the Green function, self-energy, and dynamical mean field, when applied to the dynamical mean-field theory solution of the many body problem. In particular, we illustrate in detail how one can dramatically reduce the number of Matsubara frequencies needed to solve the Falicov-Kimball model, while still retaining high precision, and we sketch how one can incorporate these results into Hirsch-Fye quantum Monte Carlo solvers for the Hubbard (or more complicated) models. Since the solution of inhomogeneous problems is significantly more time consuming than periodic systems, efficient use of these sum rules can provide a dramatic speed up in the computational time required to solve the many-body problem. We also discuss how these sum rules behave in nonequilibrium situations as well, where the Hamiltonian has explicit time dependence due to a driving field or due to the time-dependent change of a parameter like the interaction strength or the origin of the trap potential.Comment: (28 pages, 6 figures, ReVTeX) Paper updated to correct equations 11, 24, and 2