There are No Unfilled Shells in Hartree-Fock Theory

Hartree-Fock theory is supposed to yield a picture of atomic shells which may or may not be filled according to the atom's position in the periodic table. We prove that shells are always completely filled in an exact Hartree-Fock calculation. Our theorem generalizes to any system having a two-body interaction that, like the Coulomb potential, is repulsive.Comment: 5 pages, VBEHLMLJPS--16/July/9

Network Lasso: Clustering and Optimization in Large Graphs

Convex optimization is an essential tool for modern data analysis, as it provides a framework to formulate and solve many problems in machine learning and data mining. However, general convex optimization solvers do not scale well, and scalable solvers are often specialized to only work on a narrow class of problems. Therefore, there is a need for simple, scalable algorithms that can solve many common optimization problems. In this paper, we introduce the \emph{network lasso}, a generalization of the group lasso to a network setting that allows for simultaneous clustering and optimization on graphs. We develop an algorithm based on the Alternating Direction Method of Multipliers (ADMM) to solve this problem in a distributed and scalable manner, which allows for guaranteed global convergence even on large graphs. We also examine a non-convex extension of this approach. We then demonstrate that many types of problems can be expressed in our framework. We focus on three in particular - binary classification, predicting housing prices, and event detection in time series data - comparing the network lasso to baseline approaches and showing that it is both a fast and accurate method of solving large optimization problems

Phase diagrams of the 2D t-t'-U Hubbard model from an extended mean field method

It is well-known from unrestricted Hartree-Fock computations that the 2D Hubbard model does not have homogeneous mean field states in significant regions of parameter space away from half filling. This is incompatible with standard mean field theory. We present a simple extension of the mean field method that avoids this problem. As in standard mean field theory, we restrict Hartree-Fock theory to simple translation invariant states describing antiferromagnetism (AF), ferromagnetism (F) and paramagnetism (P), but we use an improved method to implement the doping constraint allowing us to detect when a phase separated state is energetically preferred, e.g. AF and F coexisting at the same time. We find that such mixed phases occur in significant parts of the phase diagrams, making them much richer than the ones from standard mean field theory. Our results for the 2D t-t'-U Hubbard model demonstrate the importance of band structure effects.Comment: 6 pages, 5 figure

Theory of pressure acoustics with boundary layers and streaming in curved elastic cavities

The acoustic fields and streaming in a confined fluid depend strongly on the acoustic boundary layer forming near the wall. The width of this layer is typically much smaller than the bulk length scale set by the geometry or the acoustic wavelength, which makes direct numerical simulations challenging. Based on this separation in length scales, we extend the classical theory of pressure acoustics by deriving a boundary condition for the acoustic pressure that takes boundary-layer effects fully into account. Using the same length-scale separation for the steady second-order streaming, and combining it with time-averaged short-range products of first-order fields, we replace the usual limiting-velocity theory with an analytical slip-velocity condition on the long-range streaming field at the wall. The derived boundary conditions are valid for oscillating cavities of arbitrary shape and wall motion as long as the wall curvature and displacement amplitude are both sufficiently small. Finally, we validate our theory by comparison with direct numerical simulation in two examples of two-dimensional water-filled cavities: The well-studied rectangular cavity with prescribed wall actuation, and the more generic elliptical cavity embedded in an externally actuated rectangular elastic glass block.Comment: 18 pages, 5 figures, pdfLatex, RevTe

Improved Lieb-Oxford exchange-correlation inequality with gradient correction

We prove a Lieb-Oxford-type inequality on the indirect part of the Coulomb energy of a general many-particle quantum state, with a lower constant than the original statement but involving an additional gradient correction. The result is similar to a recent inequality of Benguria, Bley and Loss, except that the correction term is purely local, which is more usual in density functional theory. In an appendix, we discuss the connection between the indirect energy and the classical Jellium energy for constant densities. We show that they differ by an explicit shift due to the long range of the Coulomb potential.Comment: Final version to appear in Physical Review A. Compared to the very first version, this one contains an appendix discussing the link with the Jellium proble

Ground State and Resonances in the Standard Model of Non-relativistic QED

We prove existence of a ground state and resonances in the standard model of the non-relativistic quantum electro-dynamics (QED). To this end we introduce a new canonical transformation of QED Hamiltonians and use the spectral renormalization group technique with a new choice of Banach spaces.Comment: 50 pages change

The Ground States of Large Quantum Dots in Magnetic Fields

The quantum mechanical ground state of a 2D $N$-electron system in a confining potential $V(x)=Kv(x)$ ($K$ is a coupling constant) and a homogeneous magnetic field $B$ is studied in the high density limit $N\to\infty$, $K\to \infty$ with $K/N$ fixed. It is proved that the ground state energy and electronic density can be computed {\it exactly} in this limit by minimizing simple functionals of the density. There are three such functionals depending on the way $B/N$ varies as $N\to\infty$: A 2D Thomas-Fermi (TF) theory applies in the case $B/N\to 0$; if $B/N\to{\rm const.}\neq 0$ the correct limit theory is a modified $B$-dependent TF model, and the case $B/N\to\infty$ is described by a ``classical'' continuum electrostatic theory. For homogeneous potentials this last model describes also the weak coupling limit $K/N\to 0$ for arbitrary $B$. Important steps in the proof are the derivation of a new Lieb-Thirring inequality for the sum of eigenvalues of single particle Hamiltonians in 2D with magnetic fields, and an estimation of the exchange-correlation energy. For this last estimate we study a model of classical point charges with electrostatic interactions that provides a lower bound for the true quantum mechanical energy.Comment: 57 pages, Plain tex, 5 figures in separate uufil

Replicators in Fine-grained Environment: Adaptation and Polymorphism

Selection in a time-periodic environment is modeled via the two-player replicator dynamics. For sufficiently fast environmental changes, this is reduced to a multi-player replicator dynamics in a constant environment. The two-player terms correspond to the time-averaged payoffs, while the three and four-player terms arise from the adaptation of the morphs to their varying environment. Such multi-player (adaptive) terms can induce a stable polymorphism. The establishment of the polymorphism in partnership games [genetic selection] is accompanied by decreasing mean fitness of the population.Comment: 4 pages, 2 figure

Absence of Ground States for a Class of Translation Invariant Models of Non-relativistic QED

We consider a class of translation invariant models of non-relativistic QED with net charge. Under certain natural assumptions we prove that ground states do not exist in the Fock space

Establishing operant conflict tests for the translational study of anxiety in mice

Rationale In conflict-based anxiety tests, rodents decide between actions with simultaneous rewarding and aversive outcomes. In humans, computerised operant conflict tests have identified response choice, latency, and vigour as distinct behavioural components. Animal operant conflict tests for measurement of these components would facilitate translational study. Objectives In C57BL/6 mice, two operant conflict tests for measurement of response choice, latency, and vigour were established, and effects of chlordiazepoxide (CDZ) thereon investigated. Methods Mice were moderately diet-restricted to increase sucrose reward salience. A 1-lever test required responding under medium-effort reward/threat conditions of variable ratio 2–10 resulting in sucrose at p = 0.7 and footshock at p = 0.3. A 2-lever test mandated a choice between low-effort reward/threat with a fixed-ratio (FR) 2 lever yielding sucrose at p = 0.7 and footshock at p = 0.3 versus high-effort reward/no threat with a FR 20 lever yielding sucrose at p = 1. Results In the 1-lever test, CDZ (7.5 or 15 mg/kg i.p.) reduced post-trial pause (response latency) following either sucrose or footshock and reduced inter-response interval (increased response vigour) after footshock. In the 2-lever test, mice favoured the FR2 lever and particularly at post-reward trials. CDZ increased choice of FR2 and FR20 responding after footshock, reduced response latency overall, and increased response vigour at the FR2 lever and after footshock specifically. Conclusions Mouse operant conflict tests, especially 2-lever choice, allow for the translational study of distinct anxiety components. CDZ influences each component by ameliorating the impact of both previous punishment and potential future punishment