Related papers: Relativistic coupled-cluster calculation of core i…
We present a protocol for computing core-ionisation energies for molecules, which is essential for reproducing X-Ray photoelectron spectroscopy experiments. The electronic structure of both the ground state and the core-ionised states are…
Starting from the Random Phase Approximation (RPA), we generalize the schematic model of separable interaction defning subspaces of ph excitations with different coupling constants between them. This ansatz simplifies the RPA eigenvalue…
We present a new and simple method of calculating the occupation probability of the number of total harmonic-oscillator quanta for a microscopic cluster-model wave function. Examples of applications are given to the recent calculations…
We outline a general formalism for treating vacuum polarization phenomena within an effective field expansion. The coupling between source charges and virtual fields is examined from the perspectives of electrostatic potentials, induced…
The current work presents a natural orbital functional (NOF) for electronic systems with any spin value independent of the external potential being considered, that is, a global NOF (GNOF). It is based on a new two-index reconstruction of…
We investigate the formation of multiple-core-hole states of molecular nitrogen interacting with a free-electron laser pulse. We obtain bound and continuum molecular orbitals in the single-center expansion scheme and use these orbitals to…
For time-frequency localization operators, related to the short-time Fourier transform, with symbol $R\Omega$, we work out the exact large $R$ eigenvalue behavior for rotationally invariant $\Omega$ and conjecture that the same relation…
We investigate the nucleation dynamics of the three-dimensional random field Ising model (RFIM) under an external field. We use umbrella sampling to compute the free-energy cost of a critical nucleus, and use forward flux sampling for the…
In a form which include the mother compound, we studied the extended Hubbard-type model with the orbital degeneracy for any doping concentration. Meanfield phase diagram and the spin wave excitation in RPA are calculated. It turned out that…
We describe new exact results for a model of ionization of a bound state, induced by an oscillating potential. In particular we have obtained exact expressions, in the form of readily computable rapidly convergent sums, for the energy…
Using the folding procedure, we investigate the bound state of the $\Omega$+$\alpha$ system based on $\Omega$-$N$ ($^{5}S_{2}$) HAL QCD potential. Previous theoretical analyses have indicated the existence of a deeply bound ground state,…
In this paper we extend the rank-reduced coupled-cluster formalism to the calculation of non-iterative energy corrections due to quadruple excitations. There are two major components of the proposed formalism. The first is an approximate…
The interaction of intense laser fields with silver and argon clusters is investigated theoretically using a modified nanoplasma model. Single pulse and double pulse excitations are considered. The influence of the dense cluster environment…
Classical field configurations such as the Coulomb potential and Schwarzschild solution are built from the t-channel exchange of many light degrees of freedom. We study the CFT analog of this phenomenon, which we term the `eikonalization'…
We present a density difference based analysis for a range of orbital--dependent Kohn--Sham functionals. Results for atoms, some members of the neon isoelectronic series and small molecules are reported and compared with ab initio…
We study effects of the antisymmetrization on the potential energy of two-cluster systems. The object of the investigation is the lightest nuclei of p-shell with a dominant alpha-cluster channel. For this aim we construct matrix elements of…
We coincidently measure the molecular frame photoelectron angular distribution and the ion sum-momentum distribution of single and double ionization of CO molecules by using circularly and elliptically polarized femtosecond laser pulses,…
Non-equilibrium processes following the irradiation of atomic clusters with short pulses of vacuum ultraviolet radiation are modelled using kinetic Boltzmann equations. The dependence of the ionization dynamics on the cluster size is…
Lattice models parameterized using first-principles calculations constitute an effective framework to simulate the thermodynamic behavior of physical systems. The cluster expansion method is a flexible lattice-based method used extensively…
In this article, the molecular permanent electric dipole moments and components of static dipole polarizabilities for the electronic ground state of singly charged aluminum monohalides are reported. The coupled-cluster method by considering…