Related papers: Relativistic coupled-cluster calculation of core i…
The ionization potential (IP) of radium monofluoride (RaF) was measured to be 4.969(2)[10] eV, revealing a relativistic enhancement in the series of alkaline earth monofluorides. The results are in agreement with a relativistic…
A way to account for correlations between the chemically active (valence) and innermore (core) electrons in the framework of the generalized relativistic effective core potential (GRECP) method is suggested. The "correlated" GRECP's…
The isoscalar and isovector collective multipole excitations in stable nuclei are studied in the framework of relativistic random-phase approximation with the vacuum polarization arising from the nucleon-antinucleon field. A fully…
We develop a method to construct a microscopic optical potential from chiral interactions for nucleon-nucleus scattering. The optical potential is constructed by combining the Green's function approach with the coupled-cluster method. To…
The total ionization rate of biharmonic ($\omega + 3\omega$) ionization is studied within the independent particle approximation and the third order perturbation theory. Particular attention is paid to how the polarization of the biharmonic…
This is a sequel to an earlier article on the theory of angular correlation for double photoionization. Here we consider the two-step double photoionization of a rare gas atom under the influence of a polarized photon beam described by…
We study quark confinement by computing the Polyakov loop potential in Yang--Mills theory within different non-perturbative functional continuum approaches [1]. We extend previous studies in the formalism of the functional renormalisation…
A method for calculating the Kohn--Sham exchange-correlation potential, $v_\text{XC}(\mathbf{r})$, from a given electronic wavefunction is devised and implemented. It requires on input one- and two-electron density matrices and involves…
The Hamiltonian eigenvalue problem for bound states of a quantum field theory is formulated in terms of Dirac's light-front coordinates and then approximated by the exponential-operator technique of the standard coupled-cluster method. This…
In this paper, we calculate the energy spectrum of interacting gases by converting the cluster expansion method in statistical mechanics into a method of solving energy eigenvalues. We obtain an explicit expression of the energy eigenvalue,…
We develop the first theoretical model for the analytical description of ion concentration polarization (ICP)-based electrokinetic molecular concentration, which had not been possible due to the extraordinary complexity of the system. We…
Complexation in symmetric solutions of oppositely charged polyelectrolytes is studied theoretically. We include polyion crosslinking due to formation of thermoreversible ionic pairs. The electrostatic free energy is calculated within the…
By means of non-adiabatic quantum molecular dynamics it is shown, that the amount of energy deposited into $\text{C}_{60}$ by a short laser field strongly depends on the molecular orientation with respect to the laser polarization…
Applying Gibb's geometrical methods to the thermodynamics of H-plasmas we explore the landscape of the free energy as a function of the degrees of ionization and dissociation. Several approximations for the free energy are discussed. We…
We discuss the analytic and diagrammatic structure of ionization potential (IP) and electron affinity (EA) equation-of-motion coupled-cluster (EOM-CC) theory, in order to put it on equal footing with the prevalent $GW$ approximation. The…
It was recently shown that the exact potential driving the electron's dynamics in enhanced ionization of H$_2^+$ can have large contributions arising from dynamical electron-nuclear correlation, going beyond what any electrostatics-based…
We present the first ab initio molecular dynamics study of collisions between metal-oxide clusters and surfaces. The resulting trajectories reveal that the internal degrees of freedom of the cluster play a defining role in collision…
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,…
The self-consistent random phase approximation (RPA) based on a correlated realistic nucleon-nucleon interaction is used to evaluate correlation energies in closed-shell nuclei beyond the Hartree-Fock level. The relevance of contributions…
We present an implementation of equation of motion coupled-cluster singles and doubles (EOM-CCSD) theory using periodic boundary conditions and a plane wave basis set. Our implementation of EOM-CCSD theory is applied to study $F$-centers in…