相关论文: Predicted Land\'e $g$-factors for open shell diato…

A general new technique to solve the two-center problem with arbitrarily-orientated deformed realistic potentials is demonstrated, which is based on the powerful potential separable expansion method. As an example, molecular single-particle…

The fully relativistic theory of the g factor of Li-like ions with nonzero nuclear spin is considered for the (1s)^2 2s state. The magnetic-dipole hyperfine-interaction correction to the atomic g factor is calculated including the…

The success of descriptor-based material design relies on eliminating bad candidates and keeping good candidates for further investigation. While DFT has been widely successfully for the former, often times good candidates are lost due to…

A relativistic version of the coupled-cluster single-double (CCSD) method is developed for atoms with a single valence electron. In earlier work, a linearized version of the CCSD method (with extensions to include a dominant class of triple…

The nuclear shell model is one of the successful models in theoretical understanding of nuclear structure. If a convenient effective interaction can be found between nucleons, various observables such as energies of nuclear states are…

Molecular dynamics (MD) simulation, which is considered an important tool for studying physical and chemical processes at the atomic scale, requires accurate calculations of energies and forces. Although reliable energies and forces can be…

In this review we have considered the possibility to describe the astrophysical S-factors of radiative capture reactions with light atomic nuclei on the basis of the potential two-cluster model by taking into account the splitting the…

The radiative self-energy correction to the bound-electron g factor of 2P_1/2 and 2P_3/2 states in one-electron ions is evaluated to order alpha (Z alpha)^2. The contribution of high-energy virtual photons is treated by means of an…

The shifted Tietz-Wei (sTW) oscillator is as good as traditional Morse potential in simulating the atomic interaction in diatomic molecules. By using the Pekeris-type approximation to deal with the centrifugal term, we obtain the…

The Tietz-Hua (TH) potential is one of the very best analytical model potentials for the vibrational energy of diatomic molecules. By using the Nikiforov-Uvarov (NU) method, we have obtained the exact analytical s-wave solutions of the…

In this paper, we first give a brief review of the theoretical framework for microscopic shell-model calculations starting from the free nucleon-nucleon potential. In this context, we discuss the use of the low-momentum nucleon-nucleon…

The site-dependent g factor of a single magnetic molecule, with intramolecular resolution, is demonstrated for the first time by low-temperature, high-magnetic-field scanning tunneling microscopy of dehydrogenated Mn-phthalocyanine…

The electromagnetic form factors of the three-nucleon bound states were calculated in Complete Impulse Approximation in the framework of the Covariant Spectator Theory for the new high-precision two-nucleon interaction models WJC-1 and…

An analytical representation for the potential energy curve for the ground state $X^1\Sigma^+$ of the hydrogen fluoride molecule (HF) is presented in the frame of the Born-Oppenheimer approximation. The analytical expression for the…

The exact factorization (EF) approach to coupled electron-ion dynamics recasts the time-dependent molecular Schr\"odinger equation as two coupled equations, one for the nuclear wavefunction and one for the conditional electronic…

The unified approach based on the Generalized BCS equations incorporating chemical potential employed to deal with the critical temperature, gap(s) and coherence length(s) of any superconductor (SC) in an earlier paper is shown here to be…

The paper presents a new approach to the determination of standard spin-orbit coupling parameters, such as the SOC constant a_SO and the Lande parameter g, by using peculiarities of UHF results for open-shell systems. The approach is…

We have developed a neural network potential energy function for use in drug discovery, with chemical element support extended from 41% to 94% of druglike molecules based on ChEMBL. We expand on the work of Smith et al., with their highly…

The aim of this work is to develop the relevant formalism for performing coupled-cluster (CC) calculations in nuclear matter and neutron star matter, including thereby important correlations to infinite order in the interaction and testing…

The essence of atomic structure theory, quantum chemistry, and computational materials science is solving the multi-electron stationary Schr\"odinger equation. The Quantum Monte Carlo-based neural network wave function method has surpassed…