Related papers: Relativistic correction scheme for core-level bind…
Variational and perturbative relativistic energies are computed and compared for two-electron atoms and molecules with low nuclear charge numbers. In general, good agreement of the two approaches is observed. Remaining deviations can be…
Canonically, the quantum electrodynamic radiative corrections in bound systems have been evaluated in photon energy regularization, i. e. using a noncovariant overlapping parameter that separates the high-energy relativistic scales of the…
We calculate single-particle excitation energies for a series of 33 molecules using fully selfconsistent GW, one-shot G$_0$W$_0$, Hartree-Fock (HF), and hybrid density functional theory (DFT). All calculations are performed within the…
We calculate groundstate total energies and single-particle excitation energies of seven pi conjugated molecules described with the semi-empirical Pariser-Parr-Pople (PPP) model using self-consistent many-body perturbation theory at the GW…
We perform $GW$ calculations on atoms and diatomic molecules at different levels of self-consistency and investigate the effects of self-consistency on total energies, ionization potentials and on particle number conservation. We further…
An ab initio approach formulated under an entropy-inspired repartitioning of the electronic Hamiltonian is presented. This ansatz produces orbital eigenvalues each shifted by entropic contributions expressed as subsets of scaled pair…
We compute the low energy threshold corrections to neutrino masses and mixing in the Standard Model (SM) and its minimal supersymmetric version, using the effective theory technique. We demonstrate that they stabilize the renormalization…
A new scheme for the numerical evaluation of the one-loop self-energy correction to all orders in Z \alpha is presented. The scheme proposed inherits the attractive features of the standard potential-expansion method but yields a…
The basis-set correction method based on density-functional theory consists in correcting the energy calculated by a wave-function method with a given basis set by a density functional. This basis-set correction density functional…
We substantiate the need for account of the proper electromagnetic field of the electron in the canonical problem of hydrogen in relativistic quantum mechanics. From mathematical viewpoint, the goal is equivalent to determination of the…
Kohn-Sham regularizer (KSR) is a differentiable machine learning approach to finding the exchange-correlation functional in Kohn-Sham density functional theory (DFT) that works for strongly correlated systems. Here we test KSR for weak…
According to time-dependent density functional theory, the exact exchange-correlation kernel f$_{xc}$(n, q, $\omega$) determines not only the ground-state energy but also the excited-state energies/lifetimes and time-dependent linear…
An approach aimed to extend the applicability range of non-relativistic microscopic calculations of electronuclear response functions is reviewed. In the quasielastic peak region the calculations agree with experiment at momentum transfers…
We introduce a systematic hierarchy of one-body Green's function methods derived from the $GW$ approximation, constructed by progressively reducing the dynamical content of the self-energy. Starting from the fully dynamical Dyson…
The Colle and Salvetti approach [Theoret. Chim. Acta, 37, 329 (1975)] to the calculation of the correlation energy of a system is modified in order to explicitly include into the theory the kinetic contribution to the correlation energy.…
We present a novel technique to obtain relativistic corrections to the central force problem in the Lagrangian formulation, using a generalized potential energy function. We derive a general expression for a generalized potential energy…
Ab initio many-body perturbation theory within the $GW$ approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids. In what has become an increasingly standard approach,…
The one-loop radiative correction in an ultraviolet (UV) complete electroweak (EW) model without a Higgs particle is calculated. The $\rho$ parameter determining the ratio of the charged to neutral currents is derived for the dominant top…
We present and test a new approximation for the exchange-correlation (xc) energy of Kohn-Sham density functional theory. It combines exact exchange with a compatible non-local correlation functional. The functional is by construction free…
Trinucleon longitudinal response functions R_L(q,omega) are calculated for q values up to 500 MeV/c. These are the first calculations beyond the threshold region in which both three-nucleon (3N) and Coulomb forces are fully included. We…