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Coulomb interaction, following an inverse-square force-law, quantifies the amount of force between two stationary and electrically charged particles. The long-range nature of Coulomb interactions poses a major challenge to molecular…
Estimating vibrational entropy is a significant challenge in thermodynamics and statistical mechanics due to its reliance on quantum mechanical properties. This paper introduces a quantum algorithm designed to estimate vibrational entropy…
By using Poisson's summation formula, we calculate periodic integrals over Gaussian basis functions by partitioning the lattice summations between the real and reciprocal space, where both sums converge exponentially fast with a large…
In this paper, we use the Poincare separation theorem for estimating the eigenvalues of the fine grid. We propose a randomized version of the algorithm where several different coarse grids are constructed thus leading to more comprehensive…
The Coulomb gauge has at least two advantadges over other gauge choices in that bound states between quarks and studies of confinement are easier to understand in this gauge. However, perturbative calculations, namely Feynman loop…
The goal of this paper is to describe the oscillatory microstructure that can emerge from minimizing sequences for nonconvex energies. We consider integral functionals that are defined on real valued (scalar) functions $u(x)$ which are…
This study proposes a data condensation method for multivariate kernel density estimation by genetic algorithm. First, our proposed algorithm generates multiple subsamples of a given size with replacement from the original sample. The…
We present a complete prescription for the numerical calculation of surface Green's functions and self-energies of semi-infinite quasi-onedimensional systems. Our work extends the results of Sanvito et al. [1] generating a robust algorithm…
We present, within Kohn-Sham Density Functional Theory calculations, a quantitative method to identify and assess the partitioning of a large quantum mechanical system into fragments. We then show how within this framework simple…
Perturbation theory is an important technique for reducing computational cost and providing physical insights in simulating quantum systems with classical computers. Here, we provide a quantum algorithm to obtain perturbative energies on…
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…
We use the recently introduced single-particle states obtained from localized Deuteron wave-functions as a basis for nuclear many-body calculations. We show that energies can be substantially lowered if the natural orbits obtained from this…
The partition function is an essential quantity in statistical mechanics, and its accurate computation is a key component of any statistical analysis of quantum system and phenomenon. However, for interacting many-body quantum systems, its…
We demonstrate how boson sampling with photons of partial distinguishability can be expressed in terms of interference of fewer photons. We use this observation to propose a classical algorithm to simulate the output of a boson sampler fed…
We investigate a method to compute a finite set of preliminary orbits for solar system bodies using the first integrals of the Kepler problem. This method is thought for the applications to the modern sets of astrometric observations, where…
The construction of good effective models is an essential part of understanding and simulating complex systems in many areas of science. It is a particular challenge for correlated many body quantum systems displaying emergent physics. We…
A recently developed density functional method, within Hohenberg-Kohn-Sham framework, is used for faithful description of atoms, molecules in Cartesian coordinate grid, by using an LCAO-MO ansatz. Classical Coulomb potential is obtained by…
Coulomb dissociation is an especially simple and important reaction mechanism. Since the perturbation due to the electric field of the nucleus is exactly known, firm conclusions can be drawn from such measurements. Electromagnetic matrix…
We study the behaviour of total-energy supercell calculations for dipolar molecules and charged clusters. Using a cutoff Coulomb interaction within the framework of a plane-wave basis set formalism, with all other aspects of the method…
We investigate the Coulomb breakup of the two-neutron halo nucleus 6He by extending the framework of the finite range post form distorted wave Born approximation theory introduced earlier for the description of the breakup of one-neutron…