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We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…

Chemical Physics · Physics 2019-11-27 Michael Eickenberg , Georgios Exarchakis , Matthew Hirn , Stéphane Mallat , Louis Thiry

A conjecture by Higman asserts that the number of conjugacy classes in the unipotent group of upper triangular matrices over a finite field depends polynomially on the number of elements of the field. We will study several alternative…

Algebraic Geometry · Mathematics 2019-01-29 Sergey Mozgovoy

We study stability of a generalized sine-Gordon model with two coupled scalar fields in two dimensions. Topological soliton solutions are found from the first-order equations that solve the equations of motion. The perturbation equations…

High Energy Physics - Theory · Physics 2008-11-26 Ruben Cordero , Roberto D. Mota

In this paper, an algebraic theory for local rings of finite embedding dimension is developed. Several extensions of (Krull) dimension are proposed, which are then used to generalize singularity notions from commutative algebra. Finally,…

Commutative Algebra · Mathematics 2014-08-27 Hans Schoutens

In this paper, we study finite dimensional approximations of Kohn-Sham models, which are widely used in electronic structure calculations. We prove the convergence of the finite dimensional approximations and derive the a priori error…

Numerical Analysis · Mathematics 2011-08-10 Huajie Chen , Xingao Gong , Lianhua He , Zhang Yang , Aihui Zhou

The main objective of this paper is to extend Morse-Forman theory to vector-valued functions. This is mostly motivated by the need to develop new tools and methods to compute multiparameter persistence. To generalize the theory, in addition…

Geometric Topology · Mathematics 2024-05-17 Guillaume Brouillette , Madjid Allili , Tomasz Kaczynski

We compare the spectrum of the elliptic Ruijsenaars-Schneider model with the finite-size spectrum of the sine-Gordon model, highlighting both their similarities and differences. Our analysis focuses on the two-particle sector in the…

High Energy Physics - Theory · Physics 2025-11-21 Zoltan Bajnok , Apor Roth

We present two techniques novel in numerical methods. The first technique compiles the domain of the numerical methods as a discretized volume. Congruent elements are glued together to compile the domain over which the solution of a…

Mathematical Physics · Physics 2007-10-30 Miklós Antal , Mihály Makai

In the present work a general frame for the scattering theory of local, relativistic dipole quantum fields is presented and some models of interacting dipole fields are considered, i.e. local, relativistic quantum fields with indefinite…

Mathematical Physics · Physics 2008-11-26 H. Gottschalk

We study the extraction of Delta-resonance parameters from lattice data for small quark masses, corresponding to the case of an unstable Delta. To this end, we calculate the spectrum of the correlator of two Delta-fields in a finite…

High Energy Physics - Lattice · Physics 2008-11-26 Véronique Bernard , Ulf-G. Meißner , Akaki Rusetsky

This paper develops mixed-normal approximations for probabilities that vectors of multiple Skorohod integrals belong to random convex polytopes when the dimensions of the vectors possibly diverge to infinity. We apply the developed theory…

Statistics Theory · Mathematics 2019-04-02 Yuta Koike

In the bootstrap approach to integrable quantum field theories in the (1+1)-dimensional Minkowski space, one conjectures the two-particle S-matrix and tries to study local observables. The massless sine-Gordon model is conjectured to be…

Mathematical Physics · Physics 2016-12-13 Daniela Cadamuro , Yoh Tanimoto

We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…

Mesoscale and Nanoscale Physics · Physics 2015-06-16 Niccolò R. C. Corsini , Andrea Greco , Nicholas D. M. Hine , Carla Molteni , Peter D. Haynes

Using the general formalism presented in Refs. [1,2], we study the finite-volume effects for the $\mathbf{2}+\mathcal{J}\to\mathbf{2}$ matrix element of an external current coupled to a two-particle state of identical scalars with…

High Energy Physics - Lattice · Physics 2020-05-27 Raúl A. Briceño , Maxwell T. Hansen , Andrew W. Jackura

In this paper, we study the dynamics of a system of infinitely many fermions in dimensions $d\geq3$ near thermal equilibrium and prove scattering in the case of small perturbation around equilibrium in a certain generalized Sobolev space of…

Analysis of PDEs · Mathematics 2019-01-28 Thomas Chen , Younghun Hong , Nataša Pavlović

For an elliptic problem with two space dimensions, we propose to formulate the finite volume method with the help of Petrov-Galerkin mixed finite elementsthat are based on the building of a dual Raviart-Thomas basis.

Numerical Analysis · Mathematics 2010-12-09 François Dubois

The finite volume Laplacian can be defined in all dimensions and is a natural way to approximate the operator on a simplicial mesh. In the most general setting, its definition with orthogonal duals may require that not all volumes are…

Differential Geometry · Mathematics 2021-08-18 Thomas Doehrman , David Glickenstein

A recent paper [J. A. Evans, D. Kamensky, Y. Bazilevs, "Variational multiscale modeling with discretely divergence-free subscales", Computers & Mathematics with Applications, 80 (2020) 2517-2537] introduced a novel stabilized finite element…

Numerical Analysis · Mathematics 2021-12-21 Sajje Lee Calfy , John A. Evans , David Kamensky

The conditioning of the linear finite volume element discretization for general diffusion equations is studied on arbitrary simplicial meshes. The condition number is defined as the ratio of the maximal singular value of the stiffness…

Numerical Analysis · Mathematics 2020-04-20 Xiang Wang , Weizhang Huang , Yonghai Li

The analytic continuation to an imaginary velocity $i\xi$ of the canonical partition function of a thermal system expressed in a moving frame has a natural implementation in the Euclidean path-integral formulation in terms of shifted…

High Energy Physics - Lattice · Physics 2015-06-12 Leonardo Giusti , Harvey B. Meyer