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The calculation of the molecular column density from molecular spectral (rotational or ro-vibrational) transition measurements is one of the most basic quantities derived from molecular spectroscopy. Starting from first principles where we…
We describe and study an instantaneous definition of eccentricity to be applied at the initial moment of full numerical simulations of binary black holes. The method consists of evaluating the eccentricity at the moment of maximum…
An analytical approximation to periodic orbits in the circular restricted three-body problem is provided. The formulation given in this work is based in calculations known from classical mechanics, but with the addition of the necessary…
Many combinatorial optimization problems (COPs) are naturally expressed using variables that take on more than two discrete values. To solve such problems using Ising machines (IMs) - specialized analog or digital devices designed to solve…
Background: The equation of state (EoS) of nucleonic matter is central for the understanding of bulk nuclear properties, the physics of neutron star crusts, and the energy release in supernova explosions. Purpose: This work presents…
This paper considers the computation of the matrix exponential $\mathrm{e}^A$ with numerical quadrature. Although several quadrature-based algorithms have been proposed, they focus on (near) Hermitian matrices. In order to deal with…
In \cite{wang2023towards}, a dual-consistent dual-weighted residual-based $h$-adaptive method has been proposed based on a Newton-GMG framework, towards the accurate calculation of a given quantity of interest from Euler equations. The…
We present a highly efficient molecular dynamics scheme for calculating the concentration profile of dopants implanted in group-IV alloy, and III-V zinc blende structure materials. Our program incorporates methods for reducing computational…
Semiempirical molecular orbital (SEMO) models based on the neglect of diatomic differential overlap (NDDO) approximation efficiently solve the self-consistent field equations by rather drastic approximations. The computational efficiency…
Accurate path integral Monte Carlo or molecular dynamics calculations of isotope effects have until recently been expensive because of the necessity to reduce three types of errors present in such calculations: statistical errors due to…
Relativistic exact two-component coupled-cluster calculations of molecular sensitivity factors for nuclear Schiff moments (NSMs) are reported. We focus on molecules containing heavy nuclei, especially octupole-deformed nuclei. Analytic…
Some mathematical models of applied problems lead to the need of solving boundary value problems with a fractional power of an elliptic operator. In a number of works, approximations of such a nonlocal operator are constructed on the basis…
The electromagnetic form factors of the nucleon are calculated in an extended chiral constituent-quark model where the effective interaction is described by the exchange of pseudoscalar, vector, and scalar mesons. Two-body current-density…
We discuss the Mellin-Barnes representation of complex multidimensional integrals. Experiments frontiered by the High-Luminosity Large Hadron Collider at CERN and future collider projects demand the development of computational methods to…
We formulate microscopic neutron-nucleus optical potentials from many-body perturbation theory based on chiral two- and three-body forces. The neutron self energy is first calculated in homogeneous matter to second order in perturbation…
Methods for calculating lower bounds to the exact energy using the variance of the upper bound energy are discussed and explored. All the matrix elements of the Hamiltonian squared are collected and considered, and those for which no known…
Currently, components of consistent mass matrix are computed using various numerical integration schemes, each one alters in number of integration (Gauss) points, requires different amount of computations and possess different level of…
In the simulation of biological molecules, it is customary to impose constraints on the fastest degrees of freedom to increase the time step. The evaluation of the involved constraint forces must be performed in an efficient manner, for…
We formulate the conformal mapping between $R^3$ and $S^3$, the 3 sphere. This mapping is applied to the critical Ising model. From this mapping, we calculate the second and fourth moments of the magnetization density, and using those…
We revisit the idea of numerically integrating the differential form of Feynman integrals. With a novel approach for the treatment of branch cuts, we develop an integrator capable of evaluating a basis of master integrals in double and…