Related papers: Local Energy Optimality of Periodic Sets
Density functional theory offers accurate structure prediction at acceptable computational cost, but commonly used approximations suffer from delocalization error; this results in inaccurate predictions of quantities such as energy band…
Compact locally maximal hyperbolic sets are studied via geometrically defined functional spaces that take advantage of the smoothness of the map in a neighborhood of the hyperbolic set. This provides a self-contained theory that not only…
This paper deals with $\varepsilon$-efficient and $\varepsilon$-properly efficient points with respect to a co-radiant set in vector optimization problems. In the first part of the paper, we establish a new nonlinear separation theorem for…
We provide new answers about the placement of mass on spheres so as to minimize energies of pairwise interactions. We find optimal measures for the $p$-frame energies, i.e. energies with the kernel given by the absolute value of the inner…
Relativistic atomic structure calculations are carried out in alkaline-earth-metal ions using a semiempirical-core-potential approach. The systems are partitioned into frozen-core electrons and an active valence electron. The core orbitals…
We prove that the lowest free energy of a classical interacting system at temperature $T$ with a prescribed density profile $\rho(x)$ can be approximated by the local free energy $\int f_T(\rho(x))dx$, provided that $\rho$ varies slowly…
We consider the problem to determine the optimal rotations $R \in {\rm SO}(n)$ which minimize $$W: {\rm SO}(n) \to \mathbb{R}^+_0,\quad W(R\,;D) := ||{\rm sym}(RD - 1)||^2$$ for a given diagonal matrix $D := {\rm diag}(d_1, ..., d_n) \in…
The purpose of this note is give some evidence in support of conjectures of Poonen, and Morton and Silverman, on the periods of rational numbers under the iteration of quadratic polynomials. In particular, Poonen conjectured that there are…
The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…
We study a system of intervals $I_1,\ldots,I_k$ on the real line and a continuous map $f$ with $f(I_1 \cup I_2 \cup \ldots \cup I_k)\supseteq I_1 \cup I_2 \cup \ldots \cup I_k$. It's conjectured that there exists a periodic point of period…
Many optimization problems admit a number of local optima, among which there is the global optimum. For these problems, various heuristic optimization methods have been proposed. Comparing the results of these solvers requires the…
We present and test a new approximation for the exchange-correlation (xc) energy of Kohn-Sham density functional theory. It combines exact exchange with a compatible non-local correlation functional. The functional is by construction free…
Let $\left(a_{n}\right)_{n}$ be a strictly increasing sequence of positive integers, denote by $A_{N}=\left\{ a_{n}:\,n\leq N\right\} $ its truncations, and let $\alpha\in\left[0,1\right]$. We prove that if the additive energy…
A detailed mathematical proof is given that the energy spectrum of a non-relativistic quantum particle in multi-dimensional Euclidean space under the influence of suitable random potentials has almost surely a pure-point component. The…
We present exact, explicit, convergent periodic-orbit expansions for individual energy levels of regular quantum graphs. One simple application is the energy levels of a particle in a piecewise constant potential. Since the classical ray…
Many problems in power systems involve optimizing a certain objective function subject to power flow equations and engineering constraints. A long-standing challenge in solving them is the nonconvexity of their feasible sets. In this paper,…
We put forward new approach for the development of a non-local density functional by a direct modeling of the shape of exchange-correlation (xc) hole in inhomogeneous systems. The functional is aimed at giving an accurate xc-energy and an…
We consider the extremal pointset configuration problem of maximizing a kernel-based energy subject to the geometric constraints that the points are contained in a fixed set, the pairwise distances are bounded below, and that every closed…
We describe several randomized collections of $3\times 3$ rotation matrices and analyze their associated logarithmic energy. The best one (i.e. the one attaining the lowest expected logarithmic energy) is constructed by choosing $r$…
Let P be a long range metric perturbation of the Euclidean Laplacian on R^d, d>1. We prove local energy decay for the solutions of the wave, Klein-Gordon and Schroedinger equations associated to P. The problem is decomposed in a low and…