Related papers: Relativistic Two-Electron Contributions within Exa…
We present a second-order formulation of multi-reference algebraic diagrammatic construction theory [Sokolov, A. Yu. J. Chem. Phys. 2018, 149, 204113] for simulating photoelectron spectra of strongly correlated systems (MR-ADC(2)). The…
This review article deals with some case studies of relativistic and correlation effects in atomic systems. After a brief introduction to relativistic many-electron theory, a number of applications ranging from correlation energy to parity…
The relativistic 2-body problem, much like the non-relativistic one, is reduced to describing the motion of an effective particle in an external field. The concept of a relativistic reduced mass and effective particle energy introduced some…
We summarize recent work to develop an effective theory of muon-to-electron conversion, based on a complete set of low-energy effective operators that are developed from a systematic expansion in velocities and momenta. The expansion…
We have studied electron correlations in the doped two-dimensional (2D) Hubbard model by using the coupled-cluster method (CCM) to investigate whether or not the method can be applied to correct the independent particle approximations…
The calculations of the first and the second ionization potentials of lawrencium and lutetium and the electron affinity of lawrencium are performed within the relativistic coupled cluster framework. These results are corrected by including…
We present a precise fully relativistic numerical solution of the two-center Coulomb problem. The special case of unit nuclear charges is relevant for the accurate description of the ${\rm H}_2^+$ molecular ion and its isotopologues,…
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 our recent progress on the relativistic modeling of electron-nucleus reactions and compare our predictions with inclusive $^{12}$C ($e,e'$) experimental data in a wide kinematical region. The model, originally based on the…
A self-consistent semi-analytical theory of beam loading in inhomogeneous accelerating structures based on the generalized theory of coupled modes is proposed. A single-mode approximation was used when the fields are represented as a sum of…
A metallic double-dot is measured with radio frequency reflectometry. Changes in the total electron number of the double-dot are determined via single electron tunnelling contributions to the complex electrical impedance. Electron counting…
The variation problem associated with the solution of Dirac's relativistic electron equation is reviewed here. Derivation of the min-max theorem is discussed. A new observation is that the spurious roots of negative energy satisfy a max-min…
The influence of relativistic contributions to deuteron electrodisintegration is systematically studied in various kinematic regions of energy and momentum transfer. As theoretical framework the equation-of-motion and the unitarily…
A multiconfigurational adiabatic connection (AC) formalism is an attractive approach to computing dynamic correlation within CASSCF and DMRG models. Practical realizations of AC have been based on two approximations: i) fixing one- and…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
As a new approach to efficiently describe correlation effects in the relativistic quantum world we propose to consider reduced density matrix functional theory, where the key quantity is the first-order reduced density matrix (1-RDM). In…
We study a two dimensional electron system in a parabolic confining potential and constant magnetic field for the case of harmonic electron-electron interaction. We present analytic results for the electrochemical potential versus magnetic…
We present the formulation and implementation of triples correction scheme to the relativistic equation-of-motion coupled-cluster method for ionization potential. Both full and partial triples correction schemes are implemented using the…
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…
The purpose of this paper is to derive sharp asymptotics of the ground state energy for the heavy atoms and molecules in the relativistic settings, and, in particular, to derive relativistic Scott correction term and also Dirac, Schwinger…