Related papers: Precise estimation of shell model energy by second…
The feasibility of shell-model calculations is radically extended by the Quantum Monte Carlo Diagonalization method with various essential improvements. The major improvements are made in the sampling for the generation of shell-model basis…
The analysis of correlation energy of the simplest first approximation of a variational method for the intrashell states of two-electron atoms is the purpose of the present work. This method allows to divide energy of atom on Coulomb and…
We report a development of a new fast surface-based method for numerical calculations of solvation energy of biomolecules with a large number of charged groups. The procedure scales linearly with the system size both in time and memory…
Quasi-onedimensional stereoregular polymers as for example polyacetylene are currently of considerable interest. There are basically two different approaches for doing electronic structure calculations: One method is essentially based on…
First-order energy dissipative schemes in time are available in literature for the Poisson-Nernst-Planck (PNP) equations, but second-order ones are still in lack. This work proposes novel second-order discretization in time and finite…
We present two approaches for enhancing the accuracy of second order finite difference approximations of two-dimensional semilinear parabolic systems. These are the fourth order compact difference scheme and the fourth order scheme based on…
A theoretical model for polydisperse systems of hard spheres is said to be truncatable when the excess free energy depends on the size distribution through a finite number $K$ of moments. This Note proves an exact scaling relation for…
We present a comparison of model-space extrapolation methods for No-Core Shell Model calculations of ground-state energies and root-mean-square radii in Li isotopes. In particular, we benchmark the latest machine learning tools against…
A method is given for estimating clamped plane elastica. Arguments are made, and evidence is provided by way of illustrative examples, suggesting that the new method is quicker and more robust than standard discretisation, and more likely…
The accuracy of the Heller's derivative rule to calculate the numerical weights associated with discretized energy spectrum is enhanced by Broad's extension which adds (N-1) more interpolating points to the original N points. The extension…
High-precision predictions of nuclear properties are a central objective of ab initio nuclear structure theory. However, state-of-the-art many-body methods rely on truncated model spaces to render the nuclear many-body problem tractable,…
The Reynolds number dependence of the statistics of energy dissipation is investigated in a shell model of fully developed turbulence. The results are in agreement with a model which accounts for fluctuations of the dissipative scale with…
The fast Ewald methods are widely used to compute the point-charge electrostatic interactions in molecular simulations. The key step that introduces errors in the computation is the particle-mesh interpolation. In this work, the optimal…
We propose an importance-truncation scheme for the large-scale nuclear shell model that extends its range of applicability to larger valence spaces and mid-shell nuclei. It is based on a perturbative measure for the importance of individual…
When methods of moments are used for identification of power spectral densities, a model is matched to estimated second order statistics such as, e.g., covariance estimates. If the estimates are good there is an infinite family of power…
We carry out an interacting shell-model study of binding energies and spectra in the $sd$-shell nuclei to examine the effect of truncation of the shell-model spaces. Starting with a Hamiltonian defined in a larger space and truncating to…
We prove the second order differentiation formula along geodesics in finite-dimensional $RCD(K,N)$ spaces. Our approach strongly relies on the approximation of $W_2$-geodesics by entropic interpolations and, in order to implement this…
We discuss the interpolation of the electric and magnetic fields within a charge-conserving Particle-In-Cell scheme. The choice of the interpolation procedure for the fields acting on a particle can be constrained by analyzing conservation…
We report on the first results for the second-order perturbation theory correction to the ground-state energy of a nuclear many-body system in a continuum quantum Monte Carlo calculation. Second-order (and higher) perturbative corrections…
We present a novel extrapolation scheme for high order series expansions. The idea is to express the series, obtained in orders of an external variable, in terms of an internal parameter of the system. Here we apply this method to the…