Related papers: Relativistic equation-of-motion coupled-cluster me…
A new relativistic method for calculation of positron binding to atoms is presented. The method combines a configuration interaction treatment of the valence electron and the positron with a many-body perturbation theory description of…
We present implementation of second- and third-order algebraic diagrammatic construction theory for efficient and accurate computations of molecular electron affinities (EA), ionization potentials (IP), and densities of states…
We present a systematic hierarchy of approximations for {\it local} exact-decoupling of four-component quantum chemical Hamiltonians based on the Dirac equation. Our ansatz reaches beyond the trivial local approximation that is based on a…
Air-ionization chambers have been used in radiotherapy and particle therapy for decades. However, fundamental parameters in action in the detector responses are sparsely studied. In this work we aimed to measure the electronic attachment,…
A new method for solving the time-dependent two-center Dirac equation is developed. The time-dependent Dirac wave function is represented as a sum of atomic-like Dirac-Sturm orbitals, localized at the ions. The atomic orbitals are obtained…
Magnetic properties of metals are investigated through electronic structure calculations based on the recently-proposed magnetic-field-containing relativistic tight-binding approximation (MFRTB) method [Phys. Rev. B \textbf{91}, 075122…
We present an analytic ansatz to find the effective electrostatic potential and Coulomb correlations in multicenter problems, specifically homogeneous and doped clusters of metal atoms. The approach is based on a quasi-classical…
An accurate determination of the effective electric field (Eeff) in YbF is important, as it can be combined with the results of future experiments to give an improved new limit for the electric dipole moment of the electron. We report a…
In this work we demonstrate that the heat bath configuration interaction (HCI) and its semistochastic extension can be used to treat relativistic effects and electron correlation on an equal footing in large active spaces to calculate the…
We investigate roles of electron correlation effects in the determination of the $g_j$ factors of the $4s ~ ^2S_{1/2}$, $4p ~ ^2P_{1/2}$, $4p ~ ^2P_{3/2}$, $3d ~ ^2D_{3/2}$, and $3d ~ ^2D_{5/2}$ states, representing to different parities…
In view of the large differences in the previous calculations of enhancement factors to the parity and time-reversal violating (P,T-odd) electric dipole moment (EDM) of $^{225}$Ra due to nuclear Schiff moment (NSM) and tensor-pseudotensor…
We derive the coupled-cluster doubles (CCD) amplitude equations by introduction of the particle-hole-time decoupled electronic self-energy. The resulting analysis leads to an expression for the ground state correlation energy that is…
This review article deals with some case studies of relativistic and correlation effects in atomic systems. After a brief introduction to relativistic many-electron theory, a number of applications ranging from correlation energy to parity…
Extensive calculations of the electric-dipole matrix elements in alkali-metal atoms are conducted using the relativistic all-order method. This approach is a linearized version of the coupled-cluster method, which sums infinite sets of…
The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…
In this contribution we present calculations performed for interacting electron systems within a non-perturbative formulation of the cluster theory. Extrapolation of the model to describe the time dependence of the interacting systems is…
The coupled-cluster method is applied to the spin-1/2 antiferromagnetic XXZ model on a square lattice by employing an approximation which contains two-body long-range correlations and high-order four-body local correlations. Improvement is…
We present electric dipole polarizabilities ($\alpha_d$) of the alkali-metal negative ions, from H$^-$ to Fr$^-$, by employing four-component relativistic many-body methods. Differences in the results are shown by considering Dirac-Coulomb…
We investigate the role of electron correlation effects in the electric dipole polarizabilities of the ground states of the alkaline earth and ytterbium atoms by employing the relativistic coupled-cluster (RCC) theory. These effects are…
Relativistic tunnel ionization of atoms by intense, elliptically polarized light is considered. The relativistic version of the Landau-Dykhne formula is employed. The general analytical expression is obtained for the relativistic…