Related papers: Local Energy Optimality of Periodic Sets
Theoretical calculations of core electron binding energies are important for aiding the interpretation of experimental core level photoelectron spectra. In previous work, the $\Delta$-Self-Consistent-Field ($\Delta$-SCF) method based on…
New local "hybrid" functionals proposed by V. V. Karasiev in [J. Chem. Phys. {\bf 118}, 8567 (2003)] are benchmarked against nonlocal hybrid functionals. Their performance is tested on the total and high occupied orbital energies, as well…
Let $X = \left\{x_1, \dots, x_N\right\} \subset \mathbb{T}^d \cong [0,1]^d$ be a set of $N$ points in the $d-$dimensional torus that we want to arrange as regularly possible. The purpose of this paper is to introduce a curious energy…
Discrete breathers are time-periodic, spatially localized solutions of the equations of motion for a system of classical degrees of freedom interacting on a lattice. An important issue, not only from a theoretical point of view but also for…
A ring $R$ is called weakly periodic if every $x \in R$ can be written in the form $x = a + b,$ where $a$ is nilpotent and $b^m = b$ for some integer $m > 1.$ The aim of this note is to consider when a nonzero nilpotent element $r$ is the…
The Quark--Meson--Coupling (QMC) model self-consistently relates the dynamics of the internal quark structure of a hadron to the relativistic mean fields arising in nuclear matter. It offers a natural explanation to some open questions in…
We have proposed a program for determining the reference for the quasi-local energy defined in the covariant Hamiltonian formalism. Our program has been tested by applying it to the spherically symmetric spacetimes. With respect to…
Local correlations of $2^+_1$ excitation energies and B(E2, $2^+_1\rightarrow \text{ g.s.}$) values require linear $N_pN_n$ systematics in a logarithmic scale, as confirmed by an experiment survey. Based on local correlations of…
Lattices and periodic point sets are well known objects from discrete geometry. They are also used in crystallography as one of the models of atomic structure of periodic crystals. In this paper we study the embedding properties of spaces…
Gaussian process regression has recently emerged as a powerful, system-agnostic tool for building global potential energy surfaces (PES) of polyatomic molecules. While the accuracy of GP models of PES increases with the number of potential…
A local optimization method based on Bayesian Gaussian Processes is developed and applied to atomic structures. The method is applied to a variety of systems including molecules, clusters, bulk materials, and molecules at surfaces. The…
We report an ab initio evaluation of the surface energy of a simple metal, performed via a coupling-constant integration over the dynamical density-response function. The rapid rate of change of the electron density at the surface is…
We investigate the ground-state properties of a collection of \textit{N} non-interacting electrons in a macroscopic volume $\Omega$ also containing a crystalline array of \textit{N} spheres of radius $r_c$ each taken as largely impenetrable…
We seek to obtain a usable form of the nuclear energy density functional that is rooted in the modern theory of nuclear forces. We thus consider a functional obtained from the density matrix expansion of local nuclear potentials from chiral…
High-precision measurements require optimal setups and analysis tools to achieve continuous improvements. Systematic corrections need to be modeled with high accuracy and known uncertainty to reconstruct underlying physical phenomena. To…
Atomic hydrogen energy levels calculated to high precision are required to assist experimental researchers working on spectroscopy in the pursuit of testing quantum electrodynamics (QED) and probing for physics beyond the Standard Model.…
We develop lower bounds for the energy of configurations in $\mathbb{R}^d$ periodic with respect to a lattice. In certain cases, the construction of sharp bounds can be formulated as a finite dimensional, multivariate polynomial…
We describe an all-electron $G_0W_0$ implementation for periodic systems with $k$-point sampling implemented in a crystalline Gaussian basis. Our full-frequency $G_0W_0$ method relies on efficient Gaussian density fitting integrals and…
We introduce a method for solving a self consistent electronic calculation within localized atomic orbitals, that allows us to converge to the complete basis set (CBS) limit in a stable, controlled, and systematic way. We compare our…
The numerical optimized shooting method for finding periodic orbits in nonlinear dynamical systems was employed to determine the existence of periodic orbits in the well-known R\"ossler system. By optimizing the period $T$ and the three…