相关论文: Relativistic quantum theory and algorithms: a tool…
We review the progress in atomic structure theory with a focus on superheavy elements and the aim to predict their ground state configuration and element's placement in the periodic table. To understand the electronic structure and…
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,…
Relativistic calculations of the electronic structure of the superheavy element of the eighth period $-$ eka-francium ($Z=119$) and its homologues, which form the group of alkali metals, are performed in the framework of the…
Electrons in materials containing heavy elements are fundamentally relativistic and should in principle be described using the Dirac equation. However, the current standard for treatment of electrons in such materials involves density…
Last years witnessed a remarkable interest in application of quantum computing for solving problems in quantum chemistry more efficiently than classical computers allow. Very recently, even first proof-of-principle experimental realizations…
Relativistic fermionic field theories constitute the fundamental description of all observable matter. The simplest of the models provide a useful, classically verifiable benchmark for noisy intermediate scale quantum computers. We…
An approximate relativistic two-component Hamiltonian for use in molecular electronic structure calculations is derived in the form of a sum of fixed atom-centered kinetic and spin-orbit operators added to the non-relativistic Hamiltonian.…
The open-shell reference relativistic equation-of-motion coupled-cluster method within its four-component description is successfully implemented with the consideration of single- and double- excitation approximation. The one-body and…
This chapter discusses contemporary quantum chemical methods and provides general insights into modern electronic structure theory with a focus on heavy-element-containing compounds. We first give a short overview of relativistic…
The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit…
The Lagrangian density of standard relativistic mean-field (RMF) models with density-dependent meson-nucleon coupling vertices is modified by introducing couplings of the meson fields to derivative nucleon densities. As a consequence, the…
In the study of the electronic structure of heavy atoms, relativistic effects cannot be neglected and the Dirac operator naturally appears in place of the Schr\"odinger operator, raising a number of additional difficulties. The complexity…
A relativistic version of the effective charge model for computation of observable characteristics of multi-electron atoms and ions is developed. A complete and orthogonal Dirac hydrogen basis set, depending on one parameter -- effective…
Modern challenges arising in the fields of theoretical and experimental physics require new powerful tools for high-precision electronic structure modelling; one of the most perspective tools is the relativistic Fock space coupled cluster…
For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic effects. In molecules, relativity can lead to severe changes in…
Recent advances in laser technology enable to follow electronic motion at its natural time-scale with ultrafast pulses, leading the way towards atto- and femtosecond spectroscopic experiments of unprecedented resolution. Understanding of…
The article deals with the extension of the relativistic double-ionization equation-of-motion coupled-cluster (DI-EOMCC) method [H. Pathak et al. Phys. Rev. A 90, 010501(R) (2014)] for the molecular systems. The Dirac-Coulomb (DC)…
Exact procedures that follow Dirac's constraint quantization of gauge theories are usually technically involved and often difficult to implement in practice. We overview an "effective" scheme for obtaining the leading order semiclassical…
We present a systematic hierarchy of approximations for {\it local} exact-decoupling of four-component quantum chemical Hamiltonians based on the Dirac equation. Our ansatz reaches beyond the trivial local approximation that is based on a…
Relativistic atomic structure calculations are carried out in alkaline-earth-metal ions using a semiempirical-core-potential approach. The systems are partitioned into frozen-core electrons and an active valence electron. The core orbitals…