Related papers: Relativistic Two-Electron Contributions within Exa…
Linear-response quantum electrodynamical density functional theory (QEDFT) enables the description of molecular spectra under strong coupling to quantized photonic modes, such as those in optical cavities. Recently, this approach was…
Accurate predictions for hydrogen molecular levels require the treatment of electrons and nuclei on an equal footing. While nonrelativistic theory has been effectively formulated this way, calculation of relativistic and quantum…
An analytical expression for the relativistic corrections to the energy spectra of particles completely confined in an one-dimensional limited length in real space is given, based upon the wave property of particles, the relativistic…
The relativistic two-body potentials of constraint theory for systems composed of two spin-0 or two spin-1/2 particles are calculated, in perturbation theory, by means of the Lippmann-Schwinger type equation that relates them to the…
We have implemented noniterative triples corrections to the energy from coupled-cluster with single and double excitations (CCSD) within the 1-electron exact two-component (1eX2C) relativistic framework. The effectiveness of both the…
We derive a mean-field model that is based on a two-component Pauli-like equation and incorporates quantum, spin, and relativistic effects up to second order in $1/c$. Using a Lagrangian approach, we obtain the self-consistent charge and…
An improved formulation of the one-step model of photoemission from crystal surfaces is proposed which overcomes different limitations of the original theory. Considering the results of an electronic-structure calculation, the electronic…
Although relativistic electrodynamics is more than 100 year old, there is one neglected topic in its presentation and application: relativistic transformations of electromagnetic integrals. Whereas in theoretical and applied electrodynamics…
Core-level spectra of 1s electrons of elements heavier than Ne show significant relativistic effects. We combine advances in orbital optimized DFT (OO-DFT) with the spin-free exact two-component (X2C) model for scalar relativistic effects,…
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…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…
We incorporate explicit, non-perturbative treatment of spin-orbit coupling into ab initio auxiliary-field quantum Monte Carlo (AFQMC) calculations. The approach allows a general computational framework for molecular and bulk systems in…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
We present a formulation of Laplace-transformed atomic orbital-based second-order M{\o}ller-Plesset perturbation theory (MP2) energies for two-component Hamiltonians in the Kramers-restricted formalism. This low-order scaling technique can…
A relativistic coupled-cluster (RCC) theory is implemented to study electron impact excitations of atomic species. As a test case, the electron impact excitations of the $3s ~ ^2S_{1/2} - 3p ~ ^2P_{1/2;3/2}$ resonance transitions are…
A generally applicable approach for the calculation of relativistic one-electron properties with two-component wave functions is presented. The formalism is explicitly evaluated for the example of quasi-relativistic wavefunctions obtained…
The triplet contribution is computed to the 1 and 2 $^1S^\text{e}_0$ states of the He atom, to the $1\ ^1S^\text{e}_0$ state of the Li$^+$ and Be${^{2+}}$ ions, and to the $X\ ^1\Sigma_\text{g}^+$ ground state of the H$_2$ molecule by…
We derive a general relativistic Hamiltonian valid for both bound and scattering systems by reducing the four-component Dirac equation to a two-component Dirac-Pauli form. Unlike conventional approaches, our formulation includes first-order…
In this paper a new look on the electro-magnetic duality is presented and appropriately exploited. The duality analysis in the nonrelativistic and relativistic formulations is shown to lead to the idea the mathematical model field to be a…
The relativistic approach to electroweak properties of two-particle composite systems developed in Ref. [A.F.Krutov, V.E.Troitsky, Phys.Rev.C. 65 (2002) 045501] is generalized here to the case of nonzero spin. In developed technique the…