相关论文: The program for the transformation of atomic state…

Today, relativistic calculations are known to provide a very successful means in the study of open-shell atoms and ions. But although accurate atomic data are obtained from these computations, they are traditionally carried out in…

Transformation matrices between different coupling schemes are required, if a reliable classification of the level structure is to be obtained for open-shell atoms and ions. While, for instance, relativistic computations are traditionally…

Transformation matrices of the weights of the atomic wave functions in jj coupling to the relevant weights of LS coupling are considered for a shell of equivalent electrons. Their use allows one to preserve main part of relativistic effects…

In the first part of this paper, we review the assumption of the L-S coupling scheme, with which we derive the electronic states arising from a given atomic configuration. Then, with the aid of the spectral data of Group 15 elements, it…

A program RCFP will be presented for calculating standard quantities in the decomposition of many-electron matrix elements in atomic structure theory. The list of quantities wich are supported by the present program includes the…

Current LLM coding agents are predominantly trained on composite benchmarks (e.g., bug fixing), which often leads to task-specific overfitting and limited generalization. To address this, we propose a novel scaling paradigm that shifts the…

Correlated Basis Function theory and Fermi Hypernetted Chain technique are extended to study medium-heavy, doubly closed shell nuclei in j-j coupling scheme, with different single particle wave functions for protons and neutrons and isospin…

We introduce ACEpotentials.jl, a Julia-language software package that constructs interatomic potentials from quantum mechanical reference data using the Atomic Cluster Expansion (Drautz, 2019). As the latter provides a complete description…

We describe an experimental scheme of preparing multipartite W class of maximally entangled states between many atomic ensembles. The scheme is based on laser manipulation of atomic ensembles and single-photon detection, and well fits the…

Real-space refinement of atomic models in macromolecular crystallography or in cryo electron microscopy fits a model to a map obtained experimentally. This requires generating model maps of a limited resolution which moreover may vary from…

We discuss the extension of the oscillator-basis $J$-matrix formalism on the case of true $A$-body scattering. The formalism is applied to loosely-bound $^{11}$Li and $^6$He nuclei within three-body cluster models ${\rm {^9Li}}+n+n$ and…

A new version of a Hartree-Fock program is presented that includes extensions for partially filled f-subshells. The program allows the calculation of term dependent Hartree-Fock orbitals and energies in LS coupling for configurations with…

We consider two-color heteronuclear photoassociation of atoms into dipolar molecules in the J=1 electro-vibrational ground state, where a free-ground laser couples atoms directly to the ground state and a free-bound laser couples the atoms…

We present a comprehensive theory for interrogation of the quantum state of a two-level system (TLS) based on a free-electron - bound-electron resonant interaction scheme. The scheme is based on free electrons, whose quantum electron…

Evaluation of relativistic molecular integrals over exponential-type spinor orbitals require using the relativistic auxiliary functions in prolate spheroidal coordinates. They have derived recently by the author [Physical Review E 91,…

We study the means to prepare and coherently manipulate atomic wave packets in optical lattices, with particular emphasis on alkali atoms in the far-detuned limit. We derive a general, basis independent expression for the lattice operator,…

In this paper a library for spin--angular integration in LS-coupling for many-electron atoms is presented. The software is an implementation of a methodology based on the second quantization in coupled tensorial form, the angular momentum…

This paper describes our approach to automated program repair. We combine various techniques from the literature to achieve this. Our experiments show that our approach performs better than other techniques on standard benchmarks. However,…

The bound state spectra of the doublet states in three-electron atomic systems are investigated. By using different variational expansions we determine various bound state properties in these systems. Such properties include the…

We present the ALPS (Algorithms and Libraries for Physics Simulations) project, an international open source software project to develop libraries and application programs for the simulation of strongly correlated quantum lattice models…