相关论文: Diagonal and off-diagonal hyperfine structure matr…
We have developed an all particle Fock-space relativistic coupled-cluster method for two-valence atomic systems. We then describe a scheme to employ the coupled-cluster wave function to calculate atomic properties. Based on these…
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 Z-vector method in the relativistic coupled-cluster framework is employed to calculate the parallel and perpendicular components of the magnetic hyperfine structure constant of a few small alkaline earth hydrides (BeH, MgH, and CaH) and…
Accurate predictions of hyperfine structure (HFS) constants are important in many areas of chemistry and physics, from the determination of nuclear electric and magnetic moments to benchmarking of new theoretical methods. We present a…
It is shown that four-component (4C), quasi-four-component (Q4C), and exact two-component (X2C) relativistic Hartree-Fock (HF) equations can be implemented in an unified manner, by making use of the atomic nature of the small components of…
An efficient approach to calculate approximate pure-state and transition reduced density matrices in the framework of the multireference relativistic Fock-space coupled cluster (FS CC) theory is proposed. The method is based on the…
Holographic CFTs admit a dual emergent description in terms of semiclassical general relativity minimally coupled to matter fields. While the gravitational interactions are required to be suppressed by the Planck scale, the matter sector is…
$\textit{Ab initio}$ calculations of the parallel component of the magnetic dipole hyperfine structure (HFS) constant have been carried out for hydroxyl radical isotopologues ($^{16,17}$OH(D)) over the internuclear distance range $R \in…
We present an investigation of the performance of the relativistic multi-reference Fock-space coupled cluster (FSCC) method for predicting molecular hyperfine structure (HFS) constants, including a thorough computational study to estimate…
This work presents a first time accurate calculation of the magnetic dipole hyperfine structure constants for the ground state and some low-lying excited states of Pb$^+$. By comparing different levels of approximation with experimental…
We derive a formalism, the separation method, for the efficient and accurate calculation of two-body matrix elements for a Gaussian potential in the cylindrical harmonic-oscillator basis. This formalism is of critical importance for…
Relativistic magnetic hyperfine interaction Hamiltonian based on the Douglas-Kroll-Hess (DKH) theory up to the second order is implemented within the ab initio multireference methods including spin-orbit coupling in the Molcas/OpenMolcas…
We compute the electronic structure of acceptor clusters in silicon by using three methods to include electron correlations: the full configuration interaction, the Heitler-London approximation, and the unrestricted Hartree-Fock method. We…
Roles of electron correlation effects in the determination of attachment energies, magnetic dipole hyperfine structure constants and electric dipole (E1) matrix elements of the low-lying states in the singly charged cadmium ion (Cd$^+$)…
A new relativistic Hartree-Fock approach with density-dependent $\sigma$, $\omega$, $\rho$ and $\pi$ meson-nucleon couplings for finite nuclei and nuclear matter is presented. Good description for finite nuclei and nuclear matter is…
We calculate cohesive properties of LiF, NaF, KF, LiCl, NaCl, and KCl with ab-initio quantum chemical methods. The coupled-cluster approach is used to correct the Hartree-Fock crystal results for correlations and to systematically improve…
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,…
We study the lowest-mass eigenstates of $\phi^4_{1+1}$ theory with both odd and even numbers of constituents. The calculation is carried out as a diagonalization of the light-front Hamiltonian in a Fock-space representation. In each Fock…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
The Z-vector method in the relativistic coupled-cluster framework is used to calculate magnetic hyperfine structure constant ($A_J$) of alkali metals and singly charged alkaline earth metals in their ground state electronic configuration.…