Total energy global optimizations using non orthogonal localized orbitals

An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical potential, determining the number of electrons. We show that the minimization of the functional with respect to overlapping localized orbitals can be performed so as to attain directly the ground state energy, without being trapped at local minima. The present approach overcomes the multiple minima problem present within the original formulation of orbital based $O(N)$ methods; it therefore makes it possible to perform $O(N)$ calculations for an arbitrary system, without including any information about the system bonding properties in the construction of the input wavefunctions. Furthermore, while retaining the same computational cost as the original approach, our formulation allows one to improve the variational estimate of the ground state energy, and the energy conservation during a molecular dynamics run. Several numerical examples for surfaces, bulk systems and clusters are presented and discussed.Comment: 24 pages, RevTex file, 5 figures available upon reques

Evidence of breakdown of the spin symmetry in diluted 2D electron gases

Recent claims of an experimental demonstration of spontaneous spin polarisation in dilute electron gases \cite{young99} revived long standing theoretical discussions \cite{ceper99,bloch}. In two dimensions, the stabilisation of a ferromagnetic fluid might be hindered by the occurrence of the metal-insulator transition at low densities \cite{abra79}. To circumvent localisation in the two-dimensional electron gas (2DEG) we investigated the low populated second electron subband, where the disorder potential is mainly screened by the high density of the first subband. This letter reports on the breakdown of the spin symmetry in a 2DEG, revealed by the abrupt enhancement of the exchange and correlation terms of the Coulomb interaction, as determined from the energies of the collective charge and spin excitations. Inelastic light scattering experiments and calculations within the time-dependent local spin-density approximation give strong evidence for the existence of a ferromagnetic ground state in the diluted regime.Comment: 4 pages, 4 figures, Revte

Optical beam guidance in monolithic polymer chips for miniaturized colorimetric assays

For the first time, we present a simple and robust optical concept to enable precise and sensitive read-out of colorimetric assays in flat lab-on-a-chip devices. The optical guidance of the probe beam through an incorporated measurement chamber to the detector is based on the total internal reflection at V-grooves in the polymer chip. This way, the optical path length through the flat measurement chamber and thus the performance of the measurements are massively enhanced compared to direct (perpendicular) beam incidence. This is demonstrated by a chip-based, colorimetric glucose-assay on serum. Outstanding features are an excellent reproducibility (CV= 1.91 %), a competitive lower limit of detection (cmin = 124 μM), and a high degree of linearity (R2 = 0.998) within a working range extending over nearly three orders of magnitude

Repeated games for eikonal equations, integral curvature flows and non-linear parabolic integro-differential equations

The main purpose of this paper is to approximate several non-local evolution equations by zero-sum repeated games in the spirit of the previous works of Kohn and the second author (2006 and 2009): general fully non-linear parabolic integro-differential equations on the one hand, and the integral curvature flow of an interface (Imbert, 2008) on the other hand. In order to do so, we start by constructing such a game for eikonal equations whose speed has a non-constant sign. This provides a (discrete) deterministic control interpretation of these evolution equations. In all our games, two players choose positions successively, and their final payoff is determined by their positions and additional parameters of choice. Because of the non-locality of the problems approximated, by contrast with local problems, their choices have to "collect" information far from their current position. For integral curvature flows, players choose hypersurfaces in the whole space and positions on these hypersurfaces. For parabolic integro-differential equations, players choose smooth functions on the whole space

Degenerate ground states and nonunique potentials: breakdown and restoration of density functionals

The Hohenberg-Kohn (HK) theorem is one of the most fundamental theorems of quantum mechanics, and constitutes the basis for the very successful density-functional approach to inhomogeneous interacting many-particle systems. Here we show that in formulations of density-functional theory (DFT) that employ more than one density variable, applied to systems with a degenerate ground state, there is a subtle loophole in the HK theorem, as all mappings between densities, wave functions and potentials can break down. Two weaker theorems which we prove here, the joint-degeneracy theorem and the internal-energy theorem, restore the internal, total and exchange-correlation energy functionals to the extent needed in applications of DFT to atomic, molecular and solid-state physics and quantum chemistry. The joint-degeneracy theorem constrains the nature of possible degeneracies in general many-body systems

Finite Size Analysis of Luttinger Liquids with a source of 2k_f Scattering

Numerical analysis of the spectrum of large finite size Luttinger liquids (g<1) in the presence of a single source of 2k_f scattering has been made possible thanks to an effective integration of high degrees of freedom. Presence of irrelevant operators and their manifestation in transport are issues treated independently. We confirm the existence of two irrelevant operators: particle hopping and charge oscillations, with regions of dominance separated by g=1/2. Temperature dependence of conductance is shown to be dominated by hopping alone. Frequency dependence is affected by both irrelevant operators.Comment: 4 pages, LaTex (RevTex), 3 PostScript figures appende

Charge qubits in semiconductor quantum computer architectures: Tunnel coupling and decoherence

We consider charge qubits based on shallow donor electron states in silicon and coupled quantum dots in GaAs. Specifically, we study the feasibility of P$_2^+$ charge qubits in Si, focusing on single qubit properties in terms of tunnel coupling between the two phosphorus donors and qubit decoherence caused by electron-phonon interaction. By taking into consideration the multi-valley structure of the Si conduction band, we show that inter-valley quantum interference has important consequences for single-qubit operations of P$_2^+$ charge qubits. In particular, the valley interference leads to a tunnel-coupling strength distribution centered around zero. On the other hand, we find that the Si bandstructure does not dramatically affect the electron-phonon coupling and consequently, qubit coherence. We also critically compare charge qubit properties for Si:P$_2^+$ and GaAs double quantum dot quantum computer architectures.Comment: 10 pages, 3 figure

Strain in epitaxial MnSi films on Si(111) in the thick film limit studied by polarization-dependent extended x-ray absorption fine structure

We report a study of the strain state of epitaxial MnSi films on Si(111) substrates in the thick film limit (100-500~\AA) as a function of film thickness using polarization-dependent extended x-ray absorption fine structure (EXAFS). All films investigated are phase-pure and of high quality with a sharp interface between MnSi and Si. The investigated MnSi films are in a thickness regime where the magnetic transition temperature $T_\mathrm{c}$ assumes a thickness-independent enhanced value of $\geq$43~K as compared with that of bulk MnSi, where $T_\mathrm{c} \approx 29~{\rm K}$. A detailed refinement of the EXAFS data reveals that the Mn positions are unchanged, whereas the Si positions vary along the out-of-plane [111]-direction, alternating in orientation from unit cell to unit cell. Thus, for thick MnSi films, the unit cell volume is essentially that of bulk MnSi --- except in the vicinity of the interface with the Si substrate (thin film limit). In view of the enhanced magnetic transition temperature we conclude that the mere presence of the interface, and its specific characteristics, strongly affects the magnetic properties of the entire MnSi film, even far from the interface. Our analysis provides invaluable information about the local strain at the MnSi/Si(111) interface. The presented methodology of polarization dependent EXAFS can also be employed to investigate the local structure of other interesting interfaces.Comment: 11 pages, 10 figure

Variable Selection and Model Averaging in Semiparametric Overdispersed Generalized Linear Models

We express the mean and variance terms in a double exponential regression model as additive functions of the predictors and use Bayesian variable selection to determine which predictors enter the model, and whether they enter linearly or flexibly. When the variance term is null we obtain a generalized additive model, which becomes a generalized linear model if the predictors enter the mean linearly. The model is estimated using Markov chain Monte Carlo simulation and the methodology is illustrated using real and simulated data sets.Comment: 8 graphs 35 page