Related papers: Two-step method for precise calculation of core pr…
A pure two-body problem has seven integrals including the Kepler energy, the Laplace vector, and the angular momentum vector. However, only five of them are independent. When the five independent integrals are preserved, the two other…
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,…
L-edge X-ray absorption spectra for first-row transition metal complexes are obtained from relativistic equation-of-motion singles and doubles coupled-cluster (EOM-CCSD) calculations that make use of the core-valence separation (CVS)…
An approach has been devised and tested for preserving the molecular geometry and taking into account energetic considerations during Reverse Monte Carlo modeling. Instead of the commonly used fixed neighbour constraints, where molecules…
We show that a simple correlated wave function, obtained by applying a Jastrow correlation term to an Antisymmetrized Geminal Power (AGP), based upon singlet pairs between electrons, is particularly suited for describing the electronic…
The Generalized Relativistic Effective Core Potential (GRECP) method is described which allows one to simulate Breit interaction and finite nuclear models by an economic way and with high accuracy. The corresponding GRECPs for the uranium,…
Core-polarization interactions are investigated in low-energy electron elastic scattering from the atoms In,Sn,Eu,Au and At through the calculation of their electron affinities. The complex angular momentum method wherein is embedded the…
We employ correlation-consistent effective core potentials (ccECPs) to perform exact or nearly exact correlation and total energy calculations for the fifth-row elements (Rb-Xe). Total energies are calculated using various correlated…
Relativistic beams of heavy ions interacting with various nuclear targets allow to study a broad range of problems starting from nuclear equation of state to the traditional nuclear structure. Some questions which were impossible to answer…
We apply a particle-particle RPA model to study the properties of the two-neutron valence wave function in nuclei 14-C, 12-Be, 11-Li and 14-Be. The RPA model takes account of two body correlations in the core so that it gives a better…
We present a measurement-cost efficient implementation of Strongly-Contracted $N$-Electron Valence Perturbation Theory (SC-NEVPT2) for use on near-term quantum devices. At the heart of our algorithm we exploit the properties of adaptive…
The recent paper of M.Dolg is discussed and his critical remarks with respect to the Generalized Relativistic Effective Core Potential (GRECP) method are shown to be incorrect. Some main features of GRECP are discussed as compared with the…
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…
A relativistic description of the structure of heavy alkali atoms and alkali-like ions using S-spinors and L-spinors has been developed. The core wavefunction is defined by a Dirac-Fock calculation using an S-spinors basis. The S-spinor…
An exterior complex scaling technique is applied to compute Stark resonance parameters for two molecular orbitals ($1b_{1}$ and $1b_{2}$) represented in the field-free limit in a single-center expansion. For electric DC field configurations…
We explore the potential of double core hole electron spectroscopy for chemical analysis in terms of x-ray two-photon photoelectron spectroscopy (XTPPS). The creation of deep single and double core vacancies induces significant…
X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due…
The correlation calculation of the electronic structure of PbH is carried out with the Generalized Relativistic Effective Core Potential (GRECP) and MultiReference single- and Double-excitation Configuration Interaction (MRD-CI) methods.…
A simple method of variational calculations of the electronic structure of a two-electron atom/ion, primarily near the nucleus, is proposed. The method as a whole consists of a standard solution of a generalized matrix eigenvalue equation,…
We present a recently developed projector quantum Monte Carlo method for calculations of electronic structure in systems with spin-orbit interactions. The method solves for many-body eigenstates in the presence of spin-orbit using the…