arXiv subjects

V. Turkowski

Publications and source records attributed to V. Turkowski.

At least 19 recordsLinked to original sources

arXiv2012

Spectral moment sum rules for the retarded Green's function and self-energy of the inhomogeneous Bose-Hubbard model in equilibrium and nonequilibrium

We derive expressions for the zeroth and the first three spectral moment sum rules for the retarded Green's function and for the zeroth and the first spectral moment sum rules for the retarded self-energy of the inhomogeneous Bose-Hubbard model in nonequilibrium, when the local on-site repulsion and the chemical potential are time-dependent, and in the presence of an external time-dependent electromagnetic field. We also evaluate these moments for equilibrium, where all time dependence and external fields vanish. Unlike similar sum rules for the Fermi-Hubbard model, in the Bose-Hubbard model case, the sum rules often depend on expectation values that cannot be determined simply from parameters in the Hamiltonian like the interaction strength and chemical potential, but require knowledge of equal time many-body expectation values from some other source. We show how one can approximately evaluate these expectation values for the Mott-insulating phase in a systematic strong-coupling expansion in powers of the hopping divided by the interaction. We compare the exact moments to moments of spectral functions calculated from a variety of different approximations and use them to benchmark their accuracy.

cond-mat.quant-gas↗

arXiv2011

Transition metal impurity-induced generation of plasmonic collective modes in small gold clusters

We study the optical properties of small gold chains doped with different transition metal (TM) atoms (Ni,Rh,Fe) by using the time-dependent density-functional theory (TDDFT) approach. The optical absorption spectrum of such systems demonstrates a collective plasmon mode when the number of atoms is larger than approximately 10, and this mode splits into two peaks when the Au chain is doped with some of the TM (Ni,Fe) atoms. We associate the additional peak with a local plasmonic mode which corresponds to the charge oscillations around the potential created by the d-orbitals of the impurity atoms. The effect takes place when the number of TM atoms is much smaller than the number of Au atoms. This behavior is opposite to the case of larger bulk noble-metal-TM clusters (radius $>$1nm), where the doping with TM atoms does not lead to any generation of additional modes, and often leads to a suppression of the main plasmon peak. This phenomenon of tuning the optical properties of nanosystems with transition metal atoms can be used in many practical applications in the field of nanotechnology.

cond-mat.mes-hall↗

arXiv2011

Dynamical Mean-Field Theory for Molecules and Nanostructures

Dynamical Mean-Field Theory (DMFT) has established itself as a reliable and well-controlled approximation to study correlation effects in bulk solids and also two-dimensional systems. In combination with standard density-functional theory (DFT) it has been successfully applied to study materials in which localized electronic states play an important role. There are several evidences that for extended systems this DMFT+DFT approach is more accurate than the traditional DFT+U approximation, particularly because of its ability to take into account dynamical effects, such as the time-resolved double occupancy of the electronic orbitals. It was recently shown that this approach can also be successfully applied to study correlation effects in nanostructures. Here, we present a brief review of the recently proposed generalizations of the DFT+DMFT method. In particular, we discuss in details our recently proposed DFT+DMFT approach to study the magnetic properties of nanosystems [V. Turkowski, A. Kabir, N. Nayyar and T. S Rahman, J. Phys.: Condens. Matter (Fast Track) 22, 462202 (2010)] and present its application to small (up to five atoms) Fe and FePt clusters. We demonstrate that being a mean-field approach, DMFT produces meaningful results even for such small systems. We compare our results with those obtained using DFT+U and find that, as in the case of bulk systems, the latter approach tends to overestimate correlation effects in nanostructures. Finally, we discuss possible ways to farther improve the nano-DFT+DMFT approximation and to extend its application to molecules and nanoparticles on substrates and to nonequilibrium phenomena.

physics.atm-clus↗

arXiv2011

Possible high-temperature superconductivity in multilayer graphane: can the cuprates be beaten?

We analyze a possible superconductivity in the hole-doped system of layered hydrogenized graphene by taking into account thermal fluctuations of the order parameter. In particular, we demonstrate that in the one-layer case the values of the high mean-field (MF) critical temperature $T_{c}^{MF}\sim 80-90K$, predicted recently by Savini et al \cite{Savini}, do not alter significantly due to the fluctuations, and the Berezinskii-Kosterlitz-Thouless (BKT) critical temperature of the vortex superconductivity is almost the same as the MF temperature at doping 0.01-0.1. We show that in the case of multilayer system, when the coupling between the layers stabilizes the superconducting phase in the form of fluxon superconductivity, the critical temperature $T_{c}$ can increase dramatically to the values $\sim 150K$, higher than the corresponding values in cuprates under ambient pressure.

cond-mat.supr-con↗

arXiv2009

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.

cond-mat.str-el↗

arXiv2009

Time-dependent density-functional approach for exciton binding energies

Optical processes in insulators and semiconductors, including excitonic effects, can be described in principle exactly using time-dependent density-functional theory (TDDFT). Starting from a linearization of the TDDFT semiconductor Bloch equations in a two-band model, we derive a simple formalism for calculating excitonic binding energies. This formalism leads to a generalization of the standard Wannier equation for excitons, featuring a nonlocal effective electron-hole interaction determined by long-range and dynamical exchange-correlation (XC) effects. We calculate excitonic binding energies in several direct-gap semiconductors, using exchange-only and model XC kernels.

cond-mat.mtrl-sci↗

arXiv2008

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.

cond-mat.mtrl-sci↗

arXiv2008

Spin fluctuations and the "strange metal" behavior of a weakly doped antiferromagnet

We analyze the spectral properties of a phenomenological model for a weakly doped two-dimensional antiferromagnet, in which the carriers move within one of the two sublattices where they were introduced. Such a constraint results in the free carrier spectra with the maxima at ${\bf k}=(\pm π/2 ,\pm π/2)$ observed in some cuprates. We consider the spectral properties of the model by taking into account fluctuations of the spins in the antiferromagnetic background. We show that such fluctuations lead to a non-pole-like structure of the single-hole Green's function and these fluctuations can be responsible for some anomalous "strange metal" properties of underdoped cuprates in the nonsuperconducting regime.

cond-mat.supr-con↗

arXiv2008

Nonequilibrium sum rules for the retarded self-energy of strongly correlated electrons

We derive the first two moment sum rules of the conduction electron retarded self-energy for both the Falicov-Kimball model and the Hubbard model coupled to an external spatially uniform and time-dependent electric field (this derivation also extends the known nonequilibrium moment sum rules for the Green's functions to the third moment). These sum rules are used to further test the accuracy of nonequilibrium solutions to the many-body problem; for example, we illustrate how well the self-energy sum rules are satisfied for the Falicov-Kimball model in infinite dimensions and placed in a uniform electric field turned on at time t=0. In general, the self-energy sum rules are satisfied to a significantly higher accuracy than the Green's functions sum rules.

cond-mat.str-el↗

arXiv2007

Time-dependent density-functional theory for ultrafast interband excitations

We formulate a time-dependent density functional theory (TDDFT) in terms of the density matrix to study ultrafast phenomena in semiconductor structures. A system of equations for the density matrix components, which is equivalent to the time-dependent Kohn-Sham equation, is derived. From this we obtain a TDDFT version of the semiconductor Bloch equations, where the electronic many-body effects are taken into account in principle exactly. As an example, we study the optical response of a three-dimensional two-band insulator to an external short-time pulsed laser field. We show that the optical absorption spectrum acquires excitonic features when the exchange-correlation potential contains a $1/q^{2}$ Coulomb singularity. A qualitative comparison of the TDDFT optical absorption spectra with the corresponding results obtained within the Hartree-Fock approximation is made.

cond-mat.mes-hall↗

arXiv2006

Nonequilibrium dynamical mean-field theory of strongly correlated electrons

We present a review of our recent work in extending the successful dynamical mean-field theory from the equilibrium case to nonequilibrium cases. In particular, we focus on the problem of turning on a spatially uniform, but possibly time varying, electric field (neglecting all magnetic field effects). We show how to work with a manifestly gauge-invariant formalism, and compare numerical calculations from a transient-response formalism to different types of approximate treatments, including the semiclassical Boltzmann equation and perturbation theory in the interaction. In this review, we solve the nonequilibrium problem for the Falicov-Kimball model, which is the simplest many-body model and the easiest problem to illustrate the nonequilibrium behavior in both diffusive metals and Mott insulators. Due to space restrictions, we assume the reader already has some familiarity both with the Kadanoff-Baym-Keldysh nonequilibrium formalism and with equilibrium dynamical mean-field theory; we provide a guide to the literature where additional details can be found.

cond-mat.str-el↗

arXiv2006

Nonequilibrium perturbation theory of the spinless Falicov-Kimball model

We perform a perturbative analysis for the nonequilibrium Green functions of the spinless Falicov-Kimball model in the presence of an arbitrary external time-dependent but spatially uniform electric field. The conduction electron self-energy is found from a strictly truncated second-order perturbative expansion in the local electron-electron repulsion U. We examine the current at half-filling, and compare to both the semiclassical Boltzmann equation and exact numerical solutions for the contour-ordered Green functions from a transient-response formalism (in infinite dimensions) on the Kadanoff-Baym-Keldysh contour. We find a strictly truncated perturbation theory in the two-time formalism cannot reach the long-time limit of the steady state; instead it illustrates pathological behavior for times larger than approximately 2/U.

cond-mat.str-el↗

arXiv2005

Real-time formalism for studying the nonlinear response of "smart" materials to an electric field

The nonlinear response of a material to a large electric field (steady or pulsed) often determines the ultimate performance of the material for electronics applications. The formalism for understanding nonlinear effects in conventional semiconductors is well understood. The formalism is less well developed for so-called ``smart'' materials that are tuned to lie close to the metal-insulator transition. Here we show that the nonlinear response of a strongly correlated electronic material can be calculated with a massively parallel algorithm by discretizing a continuous matrix operator on the Kadanoff-Baym contour in real time. We benchmark the technique by examining the solutions when the field vanishes and comparing the results to exact results from an equilibrium formalism. We briefly discuss the numerical issues associated with the case of a large electric field and present results that show how the Bloch oscillations become damped as the scattering due to electron correlations increases.

cond-mat.str-el↗

arXiv2004

Nonlinear response of Bloch electrons in infinite dimensions

The exact nonlinear response of noninteracting (Bloch) electrons is examined within a nonequilibrium formalism on the infinite-dimensional hypercubic lattice. We examine the effects of a spatially uniform, but time-varying electric field (ignoring magnetic-field effects). The electronic Green's functions, Wigner density of states, and time-varying current are all determined and analyzed. We study both constant and pulsed electric fields, focusing on the transient response region. These noninteracting Green's functions are an important input into nonequilibrium dynamical mean field theory for the nonlinear response of strongly correlated electrons.

cond-mat.stat-mech↗

arXiv2004

Parallelizing the Keldysh formalism for strongly correlated electrons

Nonequilibrium quantum mechanics can be solved with the Keldysh formalism, which evolves the quantum mechanical states forward in time in the presence of a time-dependent field, and then evolves them backward in time, undoing the effect of the time-dependent field. The Feynman path integral over the Keldysh contour is employed to calculate the strongly correlated Green's function. We examine the accuracy of this procedure for the simplest problem that requires a nonequilibrium formulation: the f-electron spectral function of the spinless Falicov-Kimball model.

cond-mat.str-el↗

arXiv2004

F-electron spectral function near a quantum critical point

We calculate the f-electron spectral function using a Keldysh formalism for the Falicov-Kimball model in infinite dimensions. We study the region close to the quantum critical point on both the hypercubic and Bethe lattices.

cond-mat.str-el↗

arXiv2004

F-electron spectral function of the Falicov-Kimball model in infinite dimensions: the half-filled case

The f-electron spectral function of the Falicov-Kimball model is calculated via a Keldysh-based many-body formalism originally developed by Brandt and Urbanek. We provide results for both the Bethe lattice and the hypercubic lattice at half filling. Since the numerical computations are quite sensitive to the discretization along the Kadanoff-Baym contour and to the maximum cutoff in time that is employed, we analyze the accuracy of the results using a variety of different moment sum-rules and spectral formulas. We find that the f-electron spectral function has interesting temperature dependence becoming a narrow single-peaked function for small U and developing a gap, with two broader peaks for large U.

cond-mat.str-el↗

arXiv2004

On the theory of pseudogap anisotropy in the cuprate superconductors

We show by means of the theory of the order parameter phase fluctuations that the temperature of "closing" (or "opening") of the gap (and pseudogap) in the electron spectra of superconductors with anisotropic order parameter takes place within a finite temperature range. Every Fourier-component of the order parameter has its own critical temperature.

cond-mat.supr-con↗