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It can be argued that electron correlation, as a concept, deserves the same prominence in general chemistry as molecular orbital theory. We show how it acts as Nature's "chemical glue" at both the molecular and supramolecular levels.…
Spin-1/2 particles can be used to study inertial and gravitational effects by means of interferometers, particle accelerators, and ultimately quantum systems. These studies require, in general, knowledge of the Hamiltonian and of the…
Exchange interaction strongly influences the long-range behaviour of localised electron orbitals. It violates the oscillation theorem (creates extra nodes) and produces a power-law decay instead of the usual exponential decrease at large…
Nonlinear relativistic ionization phenomena induced by a strong linearly polarized laser field are considered. The starting point is the classical relativistic action for a free electron moving in the electromagnetic field created by a…
A method and codes for two-step correlation calculation of heavy-atom molecules have been developed, employing the generalized relativistic effective core potential and relativistic coupled cluster (RCC) methods at the first step, followed…
We present a theoretical study of the influence of the relativistic effects on electronic band structure and thermopower of Mg2X(X= Si, Ge, Sn) semiconductors. The full potential Korringa-Kohn-Rostoker (KKR) method is used, and the detailed…
The successive ionization potentials (IPs) and electron affinities (EAs) for superheavy elements with $111 \leq Z \leq 114$, namely, Rg, Cn, Nh, and Fl are reexamined using the relativistic Fock-space coupled-cluster method with…
Radial, angular and total correlation energies are calculated for four two-electron systems with atomic numbers Z=0-3 confined within an impenetrable sphere of radius R. We report accurate results for the non-relativistic, restricted…
The phase stability of the various crystalline structures of the super-heavy element Copernicium was determined based on the first-principles calculations with different levels of the relativistic effects. We utilized the Darwin term,…
We employ real-space variational quantum Monte Carlo methods with resonating valence bond many-body wave functions to investigate electron correlation effects in the Kagome system $Zn_xCu_{4-x}O_6$. Using three trial wave functions of the…
We report smooth relativistic Hartree-Fock pseudopotentials (also known as averaged relativistic effective potentials or AREPs) and spin-orbit operators for the atoms H to Ba and Lu to Hg. We remove the unphysical extremely non-local…
There is a growing population of relativistically relevant minor bodies in the Solar System and a growing population of massive extrasolar planets with orbits very close to the central star where relativistic effects should have some…
In this contribution, we start off from a fully relativistic description of a single electron non-minimally coupled to an external electromagnetic field. Making direct use of the field equation, instead of canonically deriving from the…
We present a robust, ab initio method for addressing atom-light interactions and apply it to photoionization of argon. We use a close-coupling ansatz constructed on a multi-configurational Hartree-Fock description of localized states and…
Strong field processes in the non-relativistic regime are insensitive to the electron spin, i.e. the observables appear to be independent of this electron property. This does not have to be the case for several active electrons where Pauli…
The empirical law of Gladstone-Dale is insufficient for high-precision studies using the refractivity of a gas: this is not exactly proportional to its density, and the gas may not be properly described as perfect. An optical Mariotte…
The influence of disorder and interaction on the ground state polarization of the two-dimensional (2D) correlated electron gas is studied by numerical investigations of unrestricted Hartree-Fock equations. The ferromagnetic ground state is…
We consider relativistic charged particle dynamics and relativistic magnetohydrodynamics using symplectic structures and actions given in terms of co-adjoint orbits of the Poincar\'e group. The particle case is meant to clarify some points…
We estimate the prediction sensitivity with respect to Hartree-Fock exchange in approximate density functionals for representative Fe(II) and Fe(III) octahedral complexes. Based on the observation that the range of parameters spanned by the…
Relativistic effective atomic configurations of superheavy elements Cn, Nh and Fl and their lighter homologues (Hg, Tl and Pb) in their simple compounds with fluorine and oxygen are determined using the analysis of local properties of…