Related papers: Relativistic correction scheme for core-level bind…
We perform an exhaustive analysis of the Equivalence Theorem both in the minimal Standard Model and in an Effective Electroweak Chiral Lagrangian up to ${\cal O}(p^4)$. We have considered the leading corrections to the usual prescription…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
We calculate the ${\cal O}(\alpha_{{\rm ew}})$ electroweak radiative corrections to $e^+ e^- \to t \bar{t} h$ at a electron-positron linear collider (LC) in the standard model. We analyze the dependence of the ${\cal O}(\alpha_{{\rm ew}})$…
This paper describes an all-electron implementation of the self-consistent GW (sc-GW) approach -- i.e. based on the solution of the Dyson equation -- in an all-electron numeric atom-centered orbital (NAO) basis set. We cast Hedin's…
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, with the self-generated magnetic field, and, in particular, to derive relativistic Scott…
The importance of relativistic effects in quantum chemistry is widely recognized, not only for heavier elements but throughout the periodic table. At the same time, relativistic effect are strongest in the nuclear region, where the…
Differential regularization is applied to a field theory of a non-relativistic charged boson field $\phi$ with $\lambda (\phi {}^{*} \phi)^2$ self-interaction and coupling to a statistics-changing $U(1)$ Chern-Simons gauge field.…
We have examined the dependence of the shell correction to the nuclear liquid drop energy at finite excitations on the excitation energy (temperature). For this we have calculated the shell correction to the energy and free energy in very…
The independent atom ansatz of density functional theory yields an accurate analytical expression for dynamic correlation energy in the H$_{2}$ molecule: $E_{c} = 0.5(1 - \sqrt{2})(ab|ba)$ for the atom-additive self-consistent density $\rho…
We derive the second-order approximation (PT2) to the ensemble correlation energy functional by applying the G\"{o}rling-Levy perturbation theory on the ensemble density-functional theory (EDFT). Its performance is checked by calculating…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…
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…
We calculate isotope mass shift for several light ions using Dirac wave functions and mass shift operator with relativistic corrections of the order of $(\alpha Z)^2$. Calculated relativistic corrections to the specific mass shift vary from…
We present an approximation scheme for the calculation of the principal excitation energies and transition moments of finite many-body systems. The scheme is derived from a first order approximation to the self energy of a recently proposed…
DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…
Two different approximation schemes for the self-consistent solution of the relativistic Brueckner-Hartree-Fock equation for finite nuclei are discussed using realistic One-Boson-Exchange potentials. In a first scheme, the effects of…
The self-screening error in the random-phase approximation (RPA) and the $GW$ approximation (GWA) is a well-known issue and has received attention in recent years with several methods for a correction being proposed. We here apply two of…
We develop a fully relativistic DWIA model for photonuclear reactions using the relativistic mean field theory for the bound state and the Pauli reduction of the scattering state which is calculated from a relativistic optical potential.…
A new approximate method to calculate exchange-correlation contributions in the framework of first-principles tight-binding molecular dynamics methods has been developed. In the proposed scheme on-site (off-site) exchange-correlation matrix…
Computational studies of chemical reactions in complex environments such as proteins, nanostructures, or on surfaces require accurate and efficient atomistic models applicable to the nanometer scale. In general, an accurate parametrization…