Related papers: AMBiT: A program for high-precision relativistic a…
We recently introduced the Alchemical Integral Transform (AIT) enabling the prediction of energy differences, and guessed an Ansatz to parametrize space $\pmb{r}$ in some alchemical change $\lambda$. Here, we present a rigorous derivation…
In the present paper by using Mathematica system a symbolic programming method for generation of the expressions of the expansion terms of atomic stationary perturbation theory (PT) is presented. For this purpose, the package named as…
This work collects the spin-dependent leading-order relativistic and quantum-electrodynamical corrections for the electronic structure of atoms and molecules within the non-relativistic quantum electrodynamics framework. We report the…
Quantum computing opens up new possibilities for the simulation of many-body nuclear systems. As the number of particles in a many-body system increases, the size of the space if the associated Hamiltonian increases exponentially. This…
We present an ab initio method of calculation of isotope shift and relativistic shift in atoms with a few valence electrons. It is based on an energy calculation involving combination of the configuration interaction method and many-body…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
We employ a technique that combines the configuration interaction method with the singles-doubles coupled-cluster method to perform calculation of the energy levels, transition amplitudes, lifetimes, g-factors, and magnetic dipole and…
The atomic third-order open-shell many-body perturbation theory is developed. Special attention is paid to the generation and algebraic analysis of terms of the wave operator and the effective Hamiltonian as well. Making use of…
This work presents a method for the ab initio calculation of isotope shift in atoms and ions with one valence electron above closed shells. As a zero approximation we use relativistic Hartree-Fock and then calculate correlation corrections.…
We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonic Hamiltonians. Our method supports generic reference…
The Global and Modular Beyond-Standard Model Inference Tool (GAMBIT) is an open source software framework for performing global statistical fits of particle physics models, using a wide range of particle and astroparticle data. In this…
Despite rapid progress in the development of quantum algorithms in quantum computing as well as numerical simulation methods in classical computing for atomic and molecular applications, no systematic and comprehensive electronic structure…
We present assembly-theory, a Rust package for computing assembly indices of covalently bonded molecular structures. This is a key complexity measure of assembly theory, a recent theoretical framework quantifying selection across diverse…
Since its inception, the ReSpect program has been evolving to provide powerful tools for simulating spectroscopic processes and exploring emerging research areas, all while incorporating relativistic effects, particularly spin-orbit…
Background: Solving nuclear many-body problems with an ab initio approach is widely recognized as a computationally challenging problem. Quantum computers offer a promising path to address this challenge. There are urgent needs to develop…
ORBKIT is a toolbox for post-processing electronic structure calculations based on a highly modular and portable Python architecture. The program allows computing a multitude of electronic properties of molecular systems on arbitrary…
Neutral uranium (U I) is a very difficult atom for theoretical calculations due to a large number of valence electrons, six, strong valence-valence and valence-core correlations, high density of states, and relativistic effects.…
Theory can provide important support at all the stages of spectroscopic experiments, from planning the measurements to the interpretation of the results. Such support is particularly valuable for the challenging experiments on heavy,…
This paper documents package for the particle level fast simulation. The package is designed to complete the AcerMC generator framework with the easy-to-use simulation and reconstruction algorithms. The package provides, starting from list…
This work describes extensions to existing level-set algorithms developed for application within the field of Atom Probe Tomography (APT). We present a new simulation tool for the simulation of 3D tomographic volumes, using advanced level…