Related papers: MFGSB (ver. 1.0): Computer code for self-consisten…
Selfconsistent Hartree-Fock-Bogoliubov (HFB) calculations have been performed with the Gogny force for nuclei along several constant Z and constant N chains, with the purpose of extracting the macroscopic part of the binding energy using…
Present contribution represents a significant improvement of our previous calculation of Maxwellian-averaged cross sections and astrophysical reaction rates. Addition of newly-evaluated neutron reaction libraries, such as ROSFOND and…
The optimization of atomic structures plays a pivotal role in understanding and designing materials with desired properties. However, conventional computational methods often struggle with the formidable task of navigating the vast…
The mean-field theory for lossy nonlinear composites, described by complex and field-dependent dielectric functions, is presented. By using the spectral representation of linear composites with identical microstructure, we develop…
We present model-assisted density fitting (MADF) basis set generator, an algorithm for generating primitive atomic Gaussian density fitting (DF) basis sets (DFBSs) from a contracted Gaussian orbital basis set (OBS). The MADF algorithm…
Molecular dynamics simulations are an invaluable tool in numerous scientific fields. However, the ubiquitous classical force fields cannot describe reactive systems, and quantum molecular dynamics are too computationally demanding to treat…
Atomistic molecular simulations are a powerful way to make quantitative predictions, but the accuracy of these predictions depends entirely on the quality of the forcefield employed. While experimental measurements of fundamental physical…
Gaussian Markov random fields (GMRFs) are popular for modeling dependence in large areal datasets due to their ease of interpretation and computational convenience afforded by the sparse precision matrices needed for random variable…
We study nuclear matter and finite nuclei in terms of the quark mean field (QMF) model, in which we describe the nucleon using the constituent quark model. The meson mean fields, in particular the sigma meson, created by other nucleons act…
Potential energy surfaces of even-even superheavy nuclei are evaluated within the macroscopic-microscopic approximation. A very rapidly converging analytical Fourier-type shape parametrization is used to describe nuclear shapes throughout…
The HFB3 program solves the axial nuclear Hartree-Fock-Bogoliubov (HFB) equations using bases formed by either one or two sets of deformed Harmonic Oscillator (HO) solutions with D1-type and D2-type Gogny effective nucleon-nucleon…
The impact of leading collective electronic fluctuations on a free energy of a prototype 1D model for molecular systems is considered within the recently developed Fluctuating Local Field (FLF) approach. The FLF method is a non-perturbative…
The modified Gerchberg-Saxton algorithm (MGSA) is one of the standard methods for phase retrieval. In this work we apply the MGSA in the paraxial domain. For three given physical parameters - i.e. wavelength, propagation distance and pixel…
A simple Java applet is presented which allows quick and easy computation and plotting of the predictions of light element abundances in SBBN, including errors in the predictions propagated from input reaction rates correlated and…
We present an implementation of coupled-perturbed complete active space self-consistent field (CP-CASSCF) theory for the computation of nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals and Cholesky decomposed…
The dynamical mean-field theory (DMFT) is a widely applicable approximation scheme for the investigation of correlated quantum many-particle systems on a lattice, e.g., electrons in solids and cold atoms in optical lattices. In particular,…
There are plenty of problems where the data available is scarce and expensive. We propose a generator of semi-artificial data with similar properties to the original data which enables development and testing of different data mining…
We report a method for the evaluation of the one-loop self-energy, to all orders in the external binding field, using a Gaussian basis set expansion. This choice of basis is motivated by its widespread use in molecular calculations. For a…
We present a quantum algorithm for efficiently sampling transformed Gaussian random fields on $d$-dimensional domains, based on an enhanced version of the classical moving average method. Pointwise transformations enforcing boundedness are…
The relativistic mean-field framework, extended to include correlations related to restoration of broken symmetries and to fluctuations of the quadrupole deformation, is applied to a study of shape transitions in Nd isotopes. It is…