Nonlinear screening in two-dimensional electron gases

We have performed self-consistent calculations of the nonlinear screening of a point charge Z in a two-dimensional electron gas using a density functional theory method. We find that the screened potential for a Z=1 charge supports a bound state even in the high density limit where one might expect perturbation theory to apply. To explain this behaviour, we prove a theorem to show that the results of linear response theory are in fact correct even though bound states exist.Comment: 4 pages, 4 figure

A Proof of Tarski’s Fixed Point Theorem by Application of Galois Connections

Two examples of Galois connections and their dual forms are considered. One of them is applied to formulate a criterion when a given subset of a complete lattice forms a complete lattice. The second, closely related to the first, is used to prove in a short way the Knaster-Tarski’s fixed point theore

An exact expression to calculate the derivatives of position-dependent observables in molecular simulations with flexible constraints

In this work, we introduce an algorithm to compute the derivatives of physical observables along the constrained subspace when flexible constraints are imposed on the system (i.e., constraints in which the hard coordinates are fixed to configuration-dependent values). The presented scheme is exact, it does not contain any tunable parameter, and it only requires the calculation and inversion of a sub-block of the Hessian matrix of second derivatives of the function through which the constraints are defined. We also present a practical application to the case in which the sought observables are the Euclidean coordinates of complex molecular systems, and the function whose minimization defines the constraints is the potential energy. Finally, and in order to validate the method, which, as far as we are aware, is the first of its kind in the literature, we compare it to the natural and straightforward finite-differences approach in three molecules of biological relevance: methanol, N-methyl-acetamide and a tri-glycine peptideComment: 13 pages, 8 figures, published versio

Efficient formalism for large scale ab initio molecular dynamics based on time-dependent density functional theory

A new "on the fly" method to perform Born-Oppenheimer ab initio molecular dynamics (AIMD) is presented. Inspired by Ehrenfest dynamics in time-dependent density functional theory, the electronic orbitals are evolved by a Schroedinger-like equation, where the orbital time derivative is multiplied by a parameter. This parameter controls the time scale of the fictitious electronic motion and speeds up the calculations with respect to standard Ehrenfest dynamics. In contrast to other methods, wave function orthogonality needs not be imposed as it is automatically preserved, which is of paramount relevance for large scale AIMD simulations.Comment: 5 pages, 3 color figures, revtex4 packag

Abstract Interpretation of Supermodular Games

Supermodular games find significant applications in a variety of models, especially in operations research and economic applications of noncooperative game theory, and feature pure strategy Nash equilibria characterized as fixed points of multivalued functions on complete lattices. Pure strategy Nash equilibria of supermodular games are here approximated by resorting to the theory of abstract interpretation, a well established and known framework used for designing static analyses of programming languages. This is obtained by extending the theory of abstract interpretation in order to handle approximations of multivalued functions and by providing some methods for abstracting supermodular games, in order to obtain approximate Nash equilibria which are shown to be correct within the abstract interpretation framework

Nonextensive thermodynamic functions in the Schr\"odinger-Gibbs ensemble

Schr\"odinger suggested that thermodynamical functions cannot be based on the gratuitous allegation that quantum-mechanical levels (typically the orthogonal eigenstates of the Hamiltonian operator) are the only allowed states for a quantum system [E. Schr\"odinger, Statistical Thermodynamics (Courier Dover, Mineola, 1967)]. Different authors have interpreted this statement by introducing density distributions on the space of quantum pure states with weights obtained as functions of the expectation value of the Hamiltonian of the system. In this work we focus on one of the best known of these distributions, and we prove that, when considered in composite quantum systems, it defines partition functions that do not factorize as products of partition functions of the noninteracting subsystems, even in the thermodynamical regime. This implies that it is not possible to define extensive thermodynamical magnitudes such as the free energy, the internal energy or the thermodynamic entropy by using these models. Therefore, we conclude that this distribution inspired by Schr\"odinger's idea can not be used to construct an appropriate quantum equilibrium thermodynamics.Comment: 32 pages, revtex 4.1 preprint style, 5 figures. Published version with several changes with respect to v2 in text and reference

Quadratic electronic response of a two-dimensional electron gas

The electronic response of a two-dimensional (2D) electron system represents a key quantity in discussing one-electron properties of electrons in semiconductor heterojunctions, on the surface of liquid helium and in copper-oxide planes of high-temperature superconductors. We here report an evaluation of the wave-vector and frequency dependent dynamical quadratic density-response function of a 2D electron gas (2DEG), within a self-consistent field approximation. We use this result to find the $Z_1^3$ correction to the stopping power of a 2DEG for charged particles moving at a fixed distance from the plane of the 2D sheet, $Z_1$ being the projectile charge. We reproduce, in the high-density limit, previous full nonlinear calculations of the stopping power of a 2DEG for slow antiprotons, and we go further to calculate the $Z_1^3$ correction to the stopping power of a 2DEG for a wide range of projectile velocities. Our results indicate that linear response calculations are, for all projectile velocities, less reliable in two dimensions than in three dimensions.Comment: 17 pages, 5 figures, to appear in Phys. Rev.

Inelastic decay rate of quasiparticles in a two-dimensional spin-orbit coupled electron system

We present a study of the inelastic decay rate of quasiparticles in a two-dimensional electron gas with spin-orbit interaction. The study is done within the G0W0 approximation. The spin-orbit interaction is taken in the most general form that includes both Rashba and Dresselhaus contributions linear in magnitude of the electron 2D momentum. Spin-orbit interaction effect on the inelastic decay rate is examined at different parameters characterizing the interaction strength in the electron gas.Comment: 5 pages, 4 figure

Role of bulk and surface phonons in the decay of metal surface states

We present a comprehensive theoretical investigation of the electron-phonon contribution to the lifetime broadening of the surface states on Cu(111) and Ag(111), in comparison with high-resolution photoemission results. The calculations, including electron and phonon states of the bulk and the surface, resolve the relative importance of the Rayleigh mode, being dominant for the lifetime at small hole binding energies. Including the electron-electron interaction, the theoretical results are in excellent agreement with the measured binding energy and temperature dependent lifetime broadening.Comment: 4 pages, 3 figure