The expressions for the 2nd-order mixed partial derivatives of Slater-Koster matrix elements at spherical coordinate singularities

In a recent publication it has been shown how to generate derivatives with respect to atom coordinates of Slater-Koster matrix elements for the tight binding (TB) modelling of a system. For the special case of a mixed second partial derivative at coordinate singularities only the results were stated in that publication. In this work, the derivation of these results is given in detail. Though it may seem rather `technical' and only applicable to a very special case, atomic configurations where the connecting vector between the two atoms involved in a two-centre matrix element is aligned along the z-axis (in the usual approach) require results for precisely this case. The expressions derived in this work have been implemented in the DINAMO code.Comment: 9 pages, no figure

On microscopic origins of generalized gradient structures

Classical gradient systems have a linear relation between rates and driving forces. In generalized gradient systems we allow for arbitrary relations derived from general non-quadratic dissipation potentials. This paper describes two natural origins for these structures. A first microscopic origin of generalized gradient structures is given by the theory of large-deviation principles. While Markovian diffusion processes lead to classical gradient structures, Poissonian jump processes give rise to cosh-type dissipation potentials. A second origin arises via a new form of convergence, that we call EDP-convergence. Even when starting with classical gradient systems, where the dissipation potential is a quadratic functional of the rate, we may obtain a generalized gradient system in the evolutionary $\Gamma$-limit. As examples we treat (i) the limit of a diffusion equation having a thin layer of low diffusivity, which leads to a membrane model, and (ii) the limit of diffusion over a high barrier, which gives a reaction-diffusion system.Comment: Keywords: Generalized gradient structure, gradient system, evolutionary \Gamma-convergence, energy-dissipation principle, variational evolution, relative entropy, large-deviation principl

Quantum size effect in Pb(100) films: the role of symmetry and implication for film growth

We show from density-functional calculations that Pb(100) thin films exhibit quantum size effect with a bilayer periodicity in film energies, film relaxations, and work functions, which originate from different symmetry of the stacking geometry of odd and even layer films. The bilayer periodicity of the film energy is argued to survive on a semiconductor substrate, which should allow the growth of ``magically'' thick even-layer Pb(100) films. Furthermore, it is found that the quantum well states in a simple metal film can be classified into $\sigma$-bonded and $\pi$-bonded states, which quantize independently

Two-channel point-contact tunneling theory of superconductors

We introduce a two-channel tunneling model to generalize the widely used BTK theory of point-contact conductance between a normal metal contact and superconductor. Tunneling of electrons can occur via localized surface states or directly, resulting in a Fano resonance in the differential conductance $G=dI/dV$. We present an analysis of $G$ within the two-channel model when applied to soft point-contacts between normal metallic silver particles and prototypical heavy-fermion superconductors CeCoIn$_5$ and CeRhIn$_5$ at high pressures. In the normal state the Fano line shape of the measured $G$ is well described by a model with two tunneling channels and a large temperature-independent background conductance. In the superconducting state a strongly suppressed Andreev reflection signal is explained by the presence of the background conductance. We report Andreev signal in CeCoIn$_5$ consistent with standard $d_{x^2-y^2}$-wave pairing, assuming an equal mixture of tunneling into [100] and [110] crystallographic interfaces. Whereas in CeRhIn$_5$ at 1.8 and 2.0 GPa the signal is described by a $d_{x^2-y^2}$-wave gap with reduced nodal region, i.e., increased slope of the gap opening on the Fermi surface. A possibility is that the shape of the high-pressure Andreev signal is affected by the proximity of a line of quantum critical points that extends from 1.75 to 2.3 GPa, which is not accounted for in our description of the heavy-fermion superconductor.Comment: 13 pages, 13 figure

Automatic Generation of Matrix Element Derivatives for Tight Binding Models

Tight binding (TB) models are one approach to the quantum mechanical many particle problem. An important role in TB models is played by hopping and overlap matrix elements between the orbitals on two atoms, which of course depend on the relative positions of the atoms involved. This dependence can be expressed with the help of Slater-Koster parameters, which are usually taken from tables. Recently, a way to generate these tables automatically was published. If TB approaches are applied to simulations of the dynamics of a system, also derivatives of matrix elements can appear. In this work we give general expressions for first and second derivatives of such matrix elements. Implemented in a computer program they obviate the need to type all the required derivatives of all occuring matrix elements by hand.Comment: 11 pages, 2 figure

Proton Stopping Power of Different Density Profile Plasmas

In this work, the stopping power of a partially ionized plasma is analyzed by means of free electron stopping and bound electron stopping. For the first one, the RPA dielectric function is used, and for the latter one, an interpolation of high and low projectile velocity formulas is used. The dynamical energy loss of an ion beam inside a plasma is estimated by using an iterative scheme of calculation. The Abel inversion is also applied when we have a plasma with radial symmetry. Finally, we compare our methods with two kind of plasmas. In the first one, we estimate the energy loss in a plasma created by a laser prepulse, whose density is approximated by a piecewise function. For the latter one, a radial electron density is supposed and the stopping is obtained as function of radius from the calculated lateral points. In both cases, the dependence with the density profile is observed.Comment: 5 pages, 7 figure

CO oxidation on Pd(100) at technologically relevant pressure conditions: A first-principles kinetic Monte Carlo study

The possible importance of oxide formation for the catalytic activity of transition metals in heterogenous oxidation catalysis has evoked a lively discussion over the recent years. On the more noble transition metals (like Pd, Pt or Ag) the low stability of the common bulk oxides suggests primarily sub-nanometer thin oxide films, so-called surface oxides, as potential candidates that may be stabilized under gas phase conditions representative of technological oxidation catalysis. We address this issue for the Pd(100) model catalyst surface with first-principles kinetic Monte Carlo (kMC) simulations that assess the stability of the well-characterized (sqrt{5} x sqrt{5})R27 surface oxide during steady-state CO oxidation. Our results show that at ambient pressure conditions the surface oxide is stabilized at the surface up to CO:O2 partial pressure ratios just around the catalytically most relevant stoichiometric feeds (p(CO):p(O2) = 2:1). The precise value depends sensitively on temperature, so that both local pressure and temperature fluctuations may induce a continuous formation and decomposition of oxidic phases during steady-state operation under ambient stoichiometric conditions.Comment: 13 pages including 5 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.htm

Mirror Inversion of Quantum States in Linear Registers

Transfer of data in linear quantum registers can be significantly simplified with pre-engineered but not dynamically controlled inter-qubit couplings. We show how to implement a mirror inversion of the state of the register in each excitation subspace with respect to the centre of the register. Our construction is especially appealing as it requires no dynamical control over individual inter-qubit interactions. If, however, individual control of the interactions is available then the mirror inversion operation can be performed on any substring of qubits in the register. In this case a sequence of mirror inversions can generate any permutation of a quantum state of the involved qubits.Comment: 4 page

Nonequilibrium fluctuation dissipation relations of interacting Brownian particles driven by shear

We present a detailed analysis of the fluctuation dissipation theorem (FDT) close to the glass transition in colloidal suspensions under steady shear using mode coupling approximations. Starting point is the many-particle Smoluchowski equation. Under shear, detailed balance is broken and the response functions in the stationary state are smaller at long times than estimated from the equilibrium FDT. An asymptotically constant relation connects response and fluctuations during the shear driven decay, restoring the form of the FDT with, however, a ratio different from the equilibrium one. At short times, the equilibrium FDT holds. We follow two independent approaches whose results are in qualitative agreement. To discuss the derived fluctuation dissipation ratios, we show an exact reformulation of the susceptibility which contains not the full Smoluchowski operator as in equilibrium, but only its well defined Hermitian part. This Hermitian part can be interpreted as governing the dynamics in the frame comoving with the probability current. We present a simple toy model which illustrates the FDT violation in the sheared colloidal system.Comment: 21 pages, 13 figures, submitted to Phys. Rev.

Boundary fermion currents and subleading order chiral anomaly in the AdS/CFT correspondence

We construct a wave-functional whose argument couples to boundary fermion currents in the AdS/CFT correspondence. Using this we calculate the contributions from bulk fermions to the chiral anomaly that give the subleading order term in the exact $N$-dependence of the chiral anomaly of ${\cal N}=4$ SYM. The result agrees with the calculation of Bilal & Chu.Comment: 6 page