相关论文: Local minimum in effective pairpotentials: Pseudop…
We investigate the properties of norm-conserving pseudopotentials (effective core potentials) generated by inversion of the Hartree-Fock equations. In particular we investigate the asymptotic behaviour as $\mathbf{r} \to \infty$ and find…
The repulsive interaction between two atoms at short distances is studied in order to explore the range of validity of standard first-principles simulation techniques and improve the available short-range potentials for the description of…
Electron-electron correlation forms the basis of difficulties encountered in multi-electron systems. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in this correlation. In…
The first terms of the low-signal-energy asymptotics for the mutual information in the discrete-time Poisson channel are derived and compared to an asymptotic expression of the capacity. In the presence of non-zero additive noise (either…
We investigate, within a local density functional theory formalism, the interactions between like-charged polyions immersed in a confined electrolyte. We obtain a simple condition for a repulsive effective pair potential, that can be…
We discuss the local minimality of certain configurations for a nonlocal isoperimetric problem used to model microphase separation in diblock copolymer melts. We show that critical configurations with positive second variation are local…
This paper investigates the existence and qualitative properties of minimizers for a class of nonlocal micromagnetic energy functionals defined on bounded domains. The considered energy functional consists of a symmetric exchange…
The generalized pseudopotential theory (GPT) is a powerful method for deriving real-space transferable interatomic potentials. Using a coarse-grained electronic structure, one can explicitly calculate the pair ion-ion and multi-ion…
We present a detailed investigation of minimum detection efficiencies, below which locality cannot be violated by any quantum system of any dimension in bipartite Bell experiments. Lower bounds on these minimum detection efficiencies are…
A key starting assumption in many classical interatomic potential models for materials is a site energy decomposition of the potential energy surface into contributions that only depend on a small neighbourhood. Under a natural stability…
We study the thermodynamic properties of a simple model for the possible mechanism of attraction between like charged rodlike polyions inside a polyelectrolyte solution. We consider two polyions in parallel planes, with $Z$ charges each, in…
A cardinal obstacle to understanding and predicting quantitatively the properties of solids and large molecules is that, for these systems, it is very challenging to describe beyond the mean-field level the quantum-mechanical interactions…
An experiment has recently been performed to demonstrate quantum nonlocality by establishing contextuality in one of a pair of photons encoding four qubits; however, low detection efficiencies and use of the fair-sampling hypothesis leave…
This paper is concerned with a study of the classical isoperimetric problem modified by an addition of a non-local repulsive term. We characterize existence, non-existence and radial symmetry of the minimizers as a function of mass in the…
The study is devoted to elaboration of an alternative image of conjugation in acyclic polyenes as a weak and essentially local delocalization of initially-localized pairs of electrons ascribed to individual double bonds (instead of…
Anisotropic pseudopotential relevant to collisions of two particles polarized by external field is rigorously derived and its properties are investigated. Such low-energy pseudopotential may be useful in describing collective properties of…
We derive a rigorous lower bound on the average local energy for the Ising model with quenched randomness. The result is that the lower bound is given by the average local energy calculated in the absence of all interactions other than the…
We consider the minimization of an energy functional given by the sum of a crystalline perimeter and a nonlocal interaction of Riesz type, under volume constraint. We show that, in the small mass regime, if the Wulff shape of the…
We prove the Second Vanishing Theorem for local cohomology modules of an unramified regular local ring in its full generality and provide a new proof of the Second Vanishing Theorem in prime characteristic $p$. As an application of our…
Within the intermediate-coupling theory, the quasiparticle weight $Z$ of one hole injected in the undoped antiferromagnetic ground state is studied. We find that, for the hole located at the quasiparticle band minimun with momentum ${\bf…