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We introduce a method based on semidefinite programming that produces rigorous two-sided bounds on ground state energy densities and correlation functions of translation-invariant classical spin models on infinite lattices. In this method,…
We survey the numerical stability of some fast algorithms for solving systems of linear equations and linear least squares problems with a low displacement-rank structure. For example, the matrices involved may be Toeplitz or Hankel. We…
We introduce the Deep Post-Hartree-Fock (DeePHF) method, a machine learning based scheme for constructing accurate and transferable models for the ground-state energy of electronic structure problems. DeePHF predicts the energy difference…
This article describes an evaluation of Automated Theorem Proving (ATP) systems on problems taken from the QMLTP library of first-order modal logic problems. Principally, the problems are translated to both typed first-order and…
In this short paper, the authors report a new computational approach in the context of Density Functional Theory (DFT). It is shown how it is possible to speed up the self-consistent cycle (iteration) characterizing one of the most…
In several geophysical applications, such as full waveform inversion and data modelling, we are facing the solution of inhomogeneous Helmholtz equation. The difficulties of solving the Helmholtz equa- tion are two fold. Firstly, in the case…
In a series of recent papers the spectral behavior of the matrix sequence $\{Y_nT_n(f)\}$ is studied in the sense of the spectral distribution, where $Y_n$ is the main antidiagonal (or flip matrix) and $T_n(f)$ is the Toeplitz matrix…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
The self-consistent field method utilized for solving the Hartree-Fock (HF) problem and the closely related Kohn-Sham problem, is typically thought of as one of the cheapest methods available to quantum chemists. This intuition has been…
Solving arithmetic word problems is a cornerstone task in assessing language understanding and reasoning capabilities in NLP systems. Recent works use automatic extraction and ranking of candidate solution equations providing the answer to…
This paper lies in the intersection of several fields: number theory, lattice theory, multilinear algebra, and scientific computing. We adapt existing solution algorithms for tensor eigenvalue problems to the tensor-train framework. As an…
In this paper a method to obtain a critical point of the discretized Hartree-Fock functional from an approximate critical point is given. The method is based on Newton's method on the Grassmann manifold. We apply Newton's method regarding…
We describe the new version (v2.07f) of the code HFODD which solves the nuclear Skyrme-Hartree-Fock or Skyrme-Hartree-Fock-Bogolyubov problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, all symmetries can…
This Ph.D. thesis contains original contributions to several areas within the disciplines of disordered systems, numerical linear algebra, and scientific computing: (1) Theoretical and numerical study of the errors caused by using certain…
We present quadrature schemes to calculate matrices, where the so-called modified Hilbert transformation is involved. These matrices occur as temporal parts of Galerkin finite element discretizations of parabolic or hyperbolic problems when…
In this paper, we introduce a tensor neural network based machine learning method for solving the elliptic partial differential equations with random coefficients in a bounded physical domain. With the help of tensor product structure, we…
The article presents a computationally effective algorithm for calculating the multiresolution discrete Fourier transform (MrDFT). The algorithm is based on the idea of reducing the computational complexity which was introduced by Wen and…
The non-topological, stationary and propagating, soliton solutions of the classical continuous Heisenberg ferromagnet equation are investigated. A general, rigorous formulation of the Inverse Scattering Transform for this equation is…
It is shown that for every problem within dimensional regularization, using the Integration-By-Parts method, one is able to construct a set of master integrals such that each corresponding coefficient function is finite in the limit of…
In this paper we apply for the first time a new method for multivariate equation solving which was developed in \cite{gh1}, \cite{gh2}, \cite{gh3} for complex root determination to the {\em real} case. Our main result concerns the problem…