Related papers: MassToMI - a Mathematica package for an automatic …
We generalise the non-affine theory of viscoelasticity for use with large, well-sampled systems of arbitrary chemical complexity. Having in mind predictions of mechanical and vibrational properties of amorphous systems with atomistic…
An improved approach to updating the electric field in simulations of Coulomb gases using the local lattice technique introduced by Maggs and Rossetto, is described and tested. Using the Fast Fourier Transform (FFT) an independent…
The use of integral equation methods for the efficient numerical solution of PDE boundary value problems requires two main tools: quadrature rules for the evaluation of layer potential integral operators with singular kernels, and fast…
The Arnoldi process provides an efficient framework for approximating functions of a matrix applied to a vector, i.e., of the form $f(M)\bm{b}$, by repeated matrix-vector multiplications. In this paper, we derive error estimates for…
Herein, we present a new method to efficiently calculate electronically excited states in large molecular assemblies, consisting of hundreds of molecules. For this purpose, we combine the long-range corrected tight-binding…
QCMaquis is a quantum chemistry software package for general molecular structure calculations in a matrix product state/matrix product operator formalism of the density matrix renormalization group (DMRG). It supports a wide range of…
In this paper we present a short overview of the new Wolfram Mathematica package intended for elementary "in-basis" tensor and differential-geometric calculations. In contrast to alternatives our package is designed to be easy-to-use,…
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…
We present $\texttt{NPointFunctions}$, a package to incorporate desired amplitudes and observables for an arbitrary BSM model in $\texttt{FlexibleSUSY}$. The package relies on the $\texttt{SARAH}$-generated output used with…
This paper introduces and describes the R package ts.extend, which adds probability functions for stationary Gaussian ARMA models and some related utility functions for time-series. We show how to use the package to compute the density and…
We present an efficient numerical technique to evaluate the matrix of the (quasiparticle)-random-phase approximation, using the finite amplitude method (FAM). The method is tested in calculation of monopole excitations in 120Sn, compared…
We present an implementation of Pagh's compressed matrix multiplication algorithm, a randomized algorithm that constructs sketches of matrices to compute an unbiased estimate of their product. By leveraging fast polynomial multiplication…
We introduce the $\texttt{PrecisionLauricella}$ package, a computational tool developed in Wolfram Mathematica for high-precision numerical evaluations of Lauricella functions with indices linearly dependent on a parameter, $\varepsilon$.…
We propose protocols for calculating inner product, matrix addition and matrix multiplication based on multiqubit Toffoli-type and the simplest one-qubit operations and employ ancilla measurements to remove all garbage of calculations. The…
The package "fhi96md" is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave…
We present several finite-temperature recursive Fermi-operator expansion schemes based on the second-order spectral projection (SP2) method. Our approach builds on a previous observation that the electronic structure problem, as formulated…
It is shown that classical control diagrams can be mapped one-to-one onto quantum path integrals over measurement amplitudes. To show the practical utility of this method, exact closed-form expressions are derived for the control dynamics…
We prove a product formula for the remaining cases of the weighted enumeration of self-complementary plane partitions contained in a given box where adding one half of an orbit of cubes and removing the other half of the orbit changes the…
Ongoing advances in force field and computer hardware development enable the use of molecular dynamics (MD) to simulate increasingly complex systems with the ultimate goal of reaching cellular complexity. At the same time, rational design…
The advantages of using Multi-Step corrections for simulations of lattice gauge theories with dynamical fermions will be discussed. This technique is suited for algorithms based on the Multi-Boson representation of the dynamical fermions as…