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The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…

Materials Science · Physics 2009-11-07 Javier Junquera , Oscar Paz , Daniel Sanchez-Portal , Emilio Artacho

We discuss fundamentals of quantum computing and information - quantum gates, circuits, algorithms, theorems, error correction, and provide collection of QISKIT programs and exercises for the interested reader.

Quantum Physics · Physics 2023-08-09 Raghav G. Jha

We investigate the problem of numerical differentiation of bivariate functions from weighted Wiener classes using Chebyshev polynomial expansions. We develop and analyze a new version of the truncation method based on Chebyshev polynomials…

Numerical Analysis · Mathematics 2026-02-02 Maksym Kyselov , Sergiy G. Solodky

Polynomials are common algebraic structures, which are often used to approximate functions including probability distributions. This paper proposes to directly define polynomial distributions in order to describe stochastic properties of…

Information Theory · Computer Science 2022-12-12 Yue Yu , Pavel Loskot

Within the Quartet Condensation Model (QCM), the isovector pairing correlations for $N = Z$ nuclei are described with a very high accuracy by a condensate of $\alpha$-like quartets. The usual approach involves cumbersome recurrence…

Nuclear Theory · Physics 2019-03-27 V. V. Baran , D. S. Delion

We study the behaviour of linear perturbations in multifield coupled quintessence models. Using gauge invariant linear cosmological perturbation theory we provide the full set of governing equations for this class of models, and solve the…

Cosmology and Nongalactic Astrophysics · Physics 2017-06-21 Alexander Leithes , Karim A. Malik , David J. Mulryne , Nelson J. Nunes

This chapter collects several probabilistic tools that proved to be useful in the analysis of randomized search heuristics. This includes classic material like Markov, Chebyshev and Chernoff inequalities, but also lesser known topics like…

Data Structures and Algorithms · Computer Science 2021-09-22 Benjamin Doerr

The outcome statistics of an informationally complete quantum measurement for a system in a given state can be used to evaluate the ensemble expectation of any linear operator in the same state, by averaging a function of the outcomes that…

Quantum Physics · Physics 2009-12-21 G. M. D'Ariano , D. F. Magnani , P. Perinotti

This paper deals with certain estimation problems involving the covariance matrix in large dimensions. Due to the breakdown of finite-dimensional asymptotic theory when the dimension is not negligible with respect to the sample size, it is…

Computation · Statistics 2016-01-25 Olivier Ledoit , Michael Wolf

The aim of this paper is to introduce a new technique for calculation of observables, in particular multiplicity distributions, in various statistical ensembles at finite volume. The method is based on Fourier analysis of the grand…

Nuclear Theory · Physics 2008-12-18 M. Hauer , V. V. Begun , M. I. Gorenstein

Specifying a computational problem requires fixing encodings for input and output: encoding graphs as adjacency matrices, characters as integers, integers as bit strings, and vice versa. For such discrete data, the actual encoding is…

Logic · Mathematics 2021-08-25 Donghyun Lim , Martin Ziegler

Possibilities are considered to simplify the computation of several statistical functions used to test statistical hypotheses when processing observations: the inverse normal distribution, the Student's t-distribution, and the criterion for…

Instrumentation and Methods for Astrophysics · Physics 2026-04-22 Zinovy Malkin

Functions like the exponential, Chebyshev polynomials, and monomial symmetric polynomials are preeminent among all special functions. They have simple definitions and can be expressed using easily specified integers like n!. Families of…

Classical Analysis and ODEs · Mathematics 2012-10-11 Charles F. Dunkl

Quantum Chemistry and Physics have been pinpointed as killer applications for quantum computers, and quantum algorithms have been designed to solve the Schr\"odinger equation with the wavefunction formalism. It is yet limited to small…

Quantum Physics · Physics 2023-03-29 Bruno Senjean , Saad Yalouz , Matthieu Saubanère

In this paper we obtain bounds for integer solutions of quadratic polynomials in two variables that represent a natural number. Also we get some results on twin prime numbers. In addition, we use linear functionals to prove some results of…

General Mathematics · Mathematics 2021-02-25 B. M. Cerna Maguiña , Victor H. López Solís , Dik D. Lujerio Garcia

Kohn-Sham density functional theory calculations using conventional diagonalization based methods become increasingly expensive as temperature increases due to the need to compute increasing numbers of partially occupied states. We present…

Chemical Physics · Physics 2022-03-23 Qimen Xu , Xin Jing , Boqin Zhang , John E. Pask , Phanish Suryanarayana

We associate a polynomial to any diagram of unit cells in the first quadrant of the plane using Kohnert's algorithm for moving cells down. In this way, for every weak composition one can choose a cell diagram with corresponding row-counts,…

Combinatorics · Mathematics 2018-08-16 Sami Assaf , Dominic Searles

We estimate the density and its derivatives using a local polynomial approximation to the logarithm of an unknown density $f$. The estimator is guaranteed to be nonnegative and achieves the same optimal rate of convergence in the interior…

Econometrics · Economics 2020-06-03 Joris Pinkse , Karl Schurter

The operational calculus associated with Hermite numbers has been shown to be an effective tool for simplifying the study of special functions. Within this context, Hermite polynomials have been viewed as Newton binomials, with the…

Number Theory · Mathematics 2026-04-23 Giuseppe Dattoli , Subuhi Khan , Ujair Ahmad

This article focuses on estimating distribution elements over a high-dimensional binary hypercube from multivariate binary data. A popular approach to this problem, optimizing Walsh basis coefficients, is made more interpretable by an…

Methodology · Statistics 2023-04-12 Arthur C. Campello