Exchange-correlation vector potentials and vorticity-dependent exchange-correlation energy densities in two-dimensional systems

We present a new approach how to calculate the scalar exchange-correlation potentials and the vector exchange-correlation potentials from current-carrying ground states of two-dimensional quantum dots. From these exchange-correlation potentials we derive exchange-correlation energy densities and examine their vorticity (or current) dependence. Compared with parameterizations of current-induced effects in literature we find an increased significance of corrections due to paramagnetic current densities.Comment: 5 figures, submitted to PR

Two-band second moment model and an interatomic potential for caesium

A semi-empirical formalism is presented for deriving interatomic potentials for materials such as caesium or cerium which exhibit volume collapse phase transitions. It is based on the Finnis-Sinclair second moment tight binding approach, but incorporates two independent bands on each atom. The potential is cast in a form suitable for large-scale molecular dynamics, the computational cost being the evaluation of short ranged pair potentials. Parameters for a model potential for caesium are derived and tested

The role of occupied d states in the relaxation of hot electrons in Au

We present first-principles calculations of electron-electron scattering rates of low-energy electrons in Au. Our full band-structure calculations indicate that a major contribution from occupied d states participating in the screening of electron-electron interactions yields lifetimes of electrons in Au with energies of $1.0-3.0 {\rm eV}$ above the Fermi level that are larger than those of electrons in a free-electron gas by a factor of $\sim 4.5$. This prediction is in agreement with a recent experimental study of ultrafast electron dynamics in Au(111) films (J. Cao {\it et al}, Phys. Rev. B {\bf 58}, 10948 (1998)), where electron transport has been shown to play a minor role in the measured lifetimes of hot electrons in this material.Comment: 4 pages, 2 figures, to appear in Phys. Rev.

Mixing time of critical Ising model on trees is polynomial in the height

In the heat-bath Glauber dynamics for the Ising model on the lattice, physicists believe that the spectral gap of the continuous-time chain exhibits the following behavior. For some critical inverse-temperature $\beta_c$, the inverse-gap is bounded for $\beta < \beta_c$, polynomial in the surface area for $\beta = \beta_c$ and exponential in it for $\beta > \beta_c$. This has been proved for $\Z^2$ except at criticality. So far, the only underlying geometry where the critical behavior has been confirmed is the complete graph. Recently, the dynamics for the Ising model on a regular tree, also known as the Bethe lattice, has been intensively studied. The facts that the inverse-gap is bounded for $\beta \beta_c$ were established, where $\beta_c$ is the critical spin-glass parameter, and the tree-height $h$ plays the role of the surface area. In this work, we complete the picture for the inverse-gap of the Ising model on the $b$-ary tree, by showing that it is indeed polynomial in $h$ at criticality. The degree of our polynomial bound does not depend on $b$, and furthermore, this result holds under any boundary condition. We also obtain analogous bounds for the mixing-time of the chain. In addition, we study the near critical behavior, and show that for $\beta > \beta_c$, the inverse-gap and mixing-time are both $\exp[\Theta((\beta-\beta_c) h)]$.Comment: 53 pages; 3 figure

Dynamics of systems with isotropic competing interactions in an external field: a Langevin approach

We study the Langevin dynamics of a ferromagnetic Ginzburg-Landau Hamiltonian with a competing long-range repulsive term in the presence of an external magnetic field. The model is analytically solved within the self consistent Hartree approximation for two different initial conditions: disordered or zero field cooled (ZFC), and fully magnetized or field cooled (FC). To test the predictions of the approximation we develop a suitable numerical scheme to ensure the isotropic nature of the interactions. Both the analytical approach and the numerical simulations of two-dimensional finite systems confirm a simple aging scenario at zero temperature and zero field. At zero temperature a critical field $h_c$ is found below which the initial conditions are relevant for the long time dynamics of the system. For $h < h_c$ a logarithmic growth of modulated domains is found in the numerical simulations but this behavior is not captured by the analytical approach which predicts a $t^1/2$ growth law at $T = 0$

Basis Functions for Linear-Scaling First-Principles Calculations

In the framework of a recently reported linear-scaling method for density-functional-pseudopotential calculations, we investigate the use of localized basis functions for such work. We propose a basis set in which each local orbital is represented in terms of an array of `blip functions'' on the points of a grid. We analyze the relation between blip-function basis sets and the plane-wave basis used in standard pseudopotential methods, derive criteria for the approximate equivalence of the two, and describe practical tests of these criteria. Techniques are presented for using blip-function basis sets in linear-scaling calculations, and numerical tests of these techniques are reported for Si crystal using both local and non-local pseudopotentials. We find rapid convergence of the total energy to the values given by standard plane-wave calculations as the radius of the linear-scaling localized orbitals is increased.Comment: revtex file, with two encapsulated postscript figures, uses epsf.sty, submitted to Phys. Rev.

Correlation Entropy of an Interacting Quantum Field and H-theorem for the O(N) Model

Following the paradigm of Boltzmann-BBGKY we propose a correlation entropy (of the nth order) for an interacting quantum field, obtained by `slaving' (truncation with causal factorization) of the higher (n+1 th) order correlation functions in the Schwinger-Dyson system of equations. This renders an otherwise closed system effectively open where dissipation arises. The concept of correlation entropy is useful for addressing issues related to thermalization. As a small yet important step in that direction we prove an H-theorem for the correlation entropy of a quantum mechanical O(N) model with a Closed Time Path Two Particle Irreducible Effective Action at the level of Next-to-Leading-Order large N approximation. This model may be regarded as a field theory in $0$ space dimensions.Comment: 22 page

Theory of inelastic lifetimes of low-energy electrons in metals

Electron dynamics in the bulk and at the surface of solid materials are well known to play a key role in a variety of physical and chemical phenomena. In this article we describe the main aspects of the interaction of low-energy electrons with solids, and report extensive calculations of inelastic lifetimes of both low-energy electrons in bulk materials and image-potential states at metal surfaces. New calculations of inelastic lifetimes in a homogeneous electron gas are presented, by using various well-known representations of the electronic response of the medium. Band-structure calculations, which have been recently carried out by the authors and collaborators, are reviewed, and future work is addressed.Comment: 28 pages, 18 figures, to appear in Chem. Phy

Far-from-equilibrium quantum many-body dynamics

The theory of real-time quantum many-body dynamics as put forward in Ref. [arXiv:0710.4627] is evaluated in detail. The formulation is based on a generating functional of correlation functions where the Keldysh contour is closed at a given time. Extending the Keldysh contour from this time to a later time leads to a dynamic flow of the generating functional. This flow describes the dynamics of the system and has an explicit causal structure. In the present work it is evaluated within a vertex expansion of the effective action leading to time evolution equations for Green functions. These equations are applicable for strongly interacting systems as well as for studying the late-time behaviour of nonequilibrium time evolution. For the specific case of a bosonic N-component phi^4 theory with contact interactions an s-channel truncation is identified to yield equations identical to those derived from the 2PI effective action in next-to-leading order of a 1/N expansion. The presented approach allows to directly obtain non-perturbative dynamic equations beyond the widely used 2PI approximations.Comment: 20 pp., 6 figs; submitted version with added references and typos corrected