Related papers: Relativistic correction scheme for core-level bind…
In this work, we present expressions for the full effective potential corresponding to the one-photon exchange interaction within the framework of an effective Schr\"{o}dinger-like equation, which is derived exactly from the Bethe-Salpeter…
This study presents a systematic estimation of the relativistic correction to the binding energies of two-body hadronic molecular states by comparing the numerical solutions of the three-dimensional (3D) Schr{\"o}dinger, 3D Salpeter, and…
We have performed self-consistent calculations for first and second row atoms using a variant of density-functional theory, the optimized effective potential method, with an approximation due to Krieger, Li and Iafrate and a…
A model is developed, based on the density functional perturbation theory and the inverse Kohn-Sham method, that can be used to improve relativistic nuclear energy density functionals towards an exact but unknown Kohn-Sham…
The $\Delta$-Self-Consistent-Field ($\Delta$SCF) method has been established as an accurate and computationally efficient approach for calculating absolute core electron binding energies for light elements up to chlorine, but relatively…
The $GW$ approximation is considered to be the simplest approximation with Hedin's formulation of many-body perturbation theory. It is expected that some of the deficiencies of the $GW$ approximation can be overcome by adding the so-called…
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…
The random phase approximation (RPA) is exact for the exchange energy of a many-electron ground state, but RPA makes the correlation energy too negative by about 0.5 eV/electron. That large short-range error, which tends to cancel out of…
We provide an integration of the universal, perturbative explicitly correlated [2]$_\text{R12}$-correction in the context of the Variational Quantum Eigensolver (VQE). This approach is able to increase the accuracy of the underlying…
This work is a collection of initial calculations and formal considerations within the Salpeter-Sucher exact equal-time relativistic quantum electrodynamics framework. The calculations are carried out as preparation for the computation of…
Drachmann's regularization approach is implemented for floating explicitly correlated Gaussians (fECGs) and molecular systems. Earlier applications of drachmannized relativistic corrections for molecular systems were hindered due to the…
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…
This study investigates the interplay between relativistic effects and electron correlation effects on the first ionization energies of heavy atoms (Au through Rn, Z = 79-86). We perform two complementary analyses: (1) comparing…
The variational method, within the Hamiltonian formalism of reformulated QED is used to determine relativistic wave equations for a system of three fermions of arbitrary mass interacting electromagnetically. The interaction kernels of the…
Relativistic corrections are investigated to the Gamow-Teller(GT) sum rule with respect to the difference between the $\beta_-$ and $\beta_+$ transition strengths in nuclei. Since the sum rule requires the complete set of the nuclear…
We propose a new generalised Kohn-Sham or constrained hybrid method, where the exchange potential is the (equally weighted) average of the nonlocal Fock exchange term and the self-interaction-corrected exchange potential, as obtained from…
In this paper we develop a formalism for studying the nonrelativistic limit of relativistic field theories in a systematic way. By introducing a simple, nonlocal field redefinition, we transform a given relativistic theory, describing a…
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…
We describe atoms by a pseudo-relativistic model that has its origin in the work of Chandrasekhar. We prove that the leading energy correction for heavy atoms, the Scott correction, exists. It turns out to be lower than in 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…