Related papers: Relativistic Douglas-Kroll-Hess Calculations of Hy…
We propose a new route to generate an interband Dzyaloshinskii-Moriya interaction in metals from solely microscopic perspective. The system consists of conduction band electrons in the presence of the Rashba spin-orbit coupling which are…
We demonstrate the importance of electron correlation effects in the hyperfine structure constants of many low-lying states in $^{210}$Fr and $^{212}$Fr. This is achieved by calculating the magnetic dipole and electric quadrupole hyperfine…
We demonstrate behaviors of correlation effects in the calculations of atomic properties through two commonly employed many-body methods; namely multiconfiguration Dirac-Hartree-Fock (MCDHF) and relativistic coupled-cluster (RCC) methods.…
The Microscopic Otical Model Potential is evaluated within a relativistic scheme which provides a natural and consistent relation between the spin-orbit part and the central part of the potential. The Dirac-Brueckner-Hartree-Fock (DBHF)…
Very recently the Wood-Saxon (WS) type interaction in the single-folding potential approach are constructed to simulate the $ \phi{\text -}\alpha $ potentials. One set of the $ \phi{\text -}\alpha $ potentials are based on the first…
We investigate fractional-charge and fractional-spin errors in range-separated density-functional theory. Specifically, we consider the range-separated hybrid (RSH) method which combines long-range Hartree-Fock (HF) exchange with a…
This article deals with the general implementation of 4-component spinor relativistic extended coupled cluster (ECC) method to calculate first order property of atoms and molecules in their open-shell ground state configuration. The…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…
A new scheme to study the properties of finite nuclei is proposed based on the Dirac-Brueckner-Hartree-Fock (DBHF) approach starting from a bare nucleon-nucleon interaction. The relativistic structure of the nucleon self-energies in nuclear…
We report an efficient algorithm using density fitting for the relativistic complete active space self-consistent field (CASSCF) method, which is significantly more stable than the algorithm previously reported by one of the authors [J. E.…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
The density dependent relativistic hadron (DDRH) theory is introduced as an effective field theory for nuclei and hypernuclei. A Dirac-Brueckner approach to in-medium nucleon-hyperon interactions is presented. Density dependent meson-baryon…
We present an accurate method for calculating hyperfine coupling constants (HFCCs) based on the complete active space second-order perturbation theory (CASPT2) with full internal contraction. The HFCCs are computed as a first-order property…
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…
In this paper we consider double parton distribution functions (dPDFs) which are the main non perturbative ingredients appearing in the double parton scattering cross section formula in hadronic collisions. By using recent calculation of…
We investigate abilities of various linear response based techniques for extracting parameters of antisymmetric Dzyaloshinskii-Moriya (DM) interactions from the first-principles electronic structure calculations. For these purposes, we…
An efficient perturbational treatment of spin-orbit coupling within the framework of high-level multi-reference techniques has been implemented in the most recent version of the COLUMBUS quantum chemistry package, extending the existing…
The double folding (DF) approach is one of the widely used methods for finding nucleus-nucleus interaction potential. In the present work, the influence of the nuclear matter density on the DF potential and on the Coulomb barrier parameters…
The Douglas-Kroll transformed Dirac-Coulomb Hamiltonian is used to describe scalar-relativistic effects in solids. A Hartree-Fock approximation with periodic boundary conditions makes it feasible to use methods originally developed for…
Hyperfine-structure constants of odd Ra$^{+}$ due to the interactions of nuclear magnetic dipole, electric quadrupole, and magnetic octupole moments with the electrons are investigated in the framework of relativistic coupled-cluster method…