相关论文: Configuration interaction calculation for the isot…
We calculate the spectrum and allowed E1 transitions of the superheavy element Og (Z=118). A combination of configuration interaction (CI) and perturbation theory (PT) is used (Dzuba \textit{et at.} Phys. Rev. A, \textbf{95}, 012503…
We compute the isotope shifts of the \emph{total} electron binding energy of neutral atoms and singly charged ions up to element $Z=120$, using relativistic Hartree-Fock method including the Breit interaction. Field shift coefficients are…
We consider the application of Kramers theory to the microscopic calculation of rates of conformational transitions of macromolecules. The main difficulty in such an approach is to locate the transition state in a huge configuration space.…
We calculate field isotope shifts for nobelium atoms using nuclear charge distributions which come from different nuclear models. We demonstrate that comparing calculated isotope shifts with experiment can serve as a testing ground for…
The Configuration Interaction (CI) method is applied to the calculation of the structures of a number of positron binding systems, including e+Be, e+Mg, e+Ca and e+Sr. These calculations were carried out in orbital spaces containing about…
We use the master equation approach to calculate the energy level shifts of an atom in the presence of a general dielectric semi-infinite medium characterized by a dielectric constant $\epsilon(\omega)$. Particularly, we analyze the case of…
Evidence that the fine structure constant, alpha, was different in an early epoch has recently been found in quasar (QSO) absorption spectra. An accurate laboratory measurement of alpha variation could help to distinguish between space and…
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…
Symmetry adaptation techniques are applied to the determination of the intensity of two-photon absorption transitions, between Stark levels of configurations with opposite parities, for transition ions in finite symmetry environments. The…
We propose a configuration-interaction (CI) representation to calculate induced nuclear fission with explicit inclusion of nucleon-nucleon interactions in the Hamiltonian. The framework is designed for easy modeling of schematic…
The Configuration Interaction (CI) method using orbitals centered on the nucleus has recently been applied to calculate the interactions of positrons interacting with atoms. Computational investigations of the convergence properties of…
We show that in mixed-valence 3d transition metal oxides undergoing a structural transition, the low temperature phase results from an effective ordering of the charge. This arrangement and the quantitative evaluation of the atomic charges…
With increasing demand for accurate calculation of isotope shifts of atomic systems for fundamental and nuclear structure research, an analytic energy derivative approach is presented in the relativistic coupled-cluster theory framework to…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
The search for variation of the fundamental constants such as the fine structure constant $\alpha$ ($\alpha=e^2/\hbar c$) and the ratios of fundamental masses (e.g., electron to proton mass ratio $\mu=m_e/m_p$) is reviewed. Strong emphasis…
Canonical instanton theory is a widespread approach to describe the dynamics of chemical reactions in low temperature environments when tunneling effects become dominant. It is a semiclassical theory which requires locating classical…
In this paper we calculated the relativistic corrections to transition frequencies (q factors) of Fe I for the transitions from the even- and odd-parity states to the ground state. We also carried out isotope shift calculations in Fe I and…
We present a systematic configuration-interaction shell model calculation on the structure of light tin isotopes with a new global optimized effective interaction. The starting point of the calculation is the realistic CD-Bonn…
Relativistic calculations of the isotope shifts of energy levels in highly charged Li-like ions are performed. The nuclear recoil (mass shift) contributions are calculated by merging the perturbative and large-scale…
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…