Related papers: Generalized relativistic small-core pseudopotentia…
We study a specific correction to the Bethe logarithm induced by potentials which are proportional to a Dirac-delta function in coordinate space ("local potentials"). Corrections of this type occur naturally in the calculation of various…
In this paper we review the different relativistic and QED contributions to energies, ionic radii, transition probabilities and Land\'e $g$-factors in super-heavy elements, with the help of the MultiConfiguration Dirac-Fock method (MCDF).…
A new pseudopotential generation method is presented which significantly improves transferability. The method exploits the flexibility contained in the separable Kleinman-Bylander form of the nonlocal pseudopotential [Phys. Rev. Lett. 48,…
For a complete description of the physical properties of low-energy QCD, it might be advantageous to first reformulate QCD in terms of gauge-invariant dynamical variables, before applying any approximation schemes. Using a canonical…
Relativistic spin effects drive subtle molecular phenomena ranging from intersystem crossing in photodynamic therapy to spin-mediated catalysis and high-resolution spectroscopy. These effects are described by the Pauli-Breit Hamiltonian,…
In this article we study the effects of higher body excitations in the relativistic CC calculations for atoms and ions with one valence electron using Fock-space CCSD, CCSD(T) and its unitary variants. The present study demonstrates that…
Double beta decays are rare nuclear processes that can occur in two modes: two-neutrino double beta decay, observed in the Standard Model, and neutrinoless double beta decay, a hypothetical process with profound implications for Particle…
With the aim of progressing toward a practical implementation of an effective quantum-electrodynamics (QED) theory of atoms and molecules, which includes the effects of vacuum polarization through the creation of virtual electron-positron…
Using the infinite-volume photon propagator, we developed a method which allows us to calculate electromagnetic corrections to stable hadron masses with only exponentially suppressed finite-volume effects. The key idea is that the infinite…
We present a study of the equilibrium properties of $sp$-bonded solids within the pseudopotential approach, employing recently proposed generalized gradient approximation (GGA) exchange correlation functionals. We analyze the effects of the…
Kato's well known distributional inequality for the magnetic Laplacian holds equally in the more general setting of non-relativistic quantum electrodynamics (QED), where the wave function is vector-valued and the vector potential is…
Pauli form factors of electron and muon are studied in nonlocal quantum electrodynamics. We calculate one loop QED correction to their Pauli form factors. The relativistic regulator is generated by the correlation function in the nonlocal…
By adding a non-linear core correction to the well established Dual Space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew Burke Ernzerhof (PBE)…
We report calculations of QED corrections to the $g$ factor of Li-like ions induced by the exchange of two virtual photons between the electrons. The calculations are performed within QED theory to all orders in the nuclear binding strength…
The time-dependent local-density approximation (TDLDA) is shown to remain accurate in describing the atomic response of IB elements under the additional approximation of using pseudopotentials to treat the effects of core electrons. This…
Excitations of a relativistic geometry are used to represent the theory of quantum electrodynamics. The connection excitations and the frame excitations reduce, respectively, to the electromagnetic field operator and electron field…
A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc$-$Fe, constructed from…
The relativistic Hartree-Fock and electron correlation methods without the negative-energy orbital problem are examined on the basis of the quantum electrodynamics (QED) Hamiltonian. First, several QED Hamiltonians previously proposed are…
The model-QED-operator approach [Phys. Rev. A 88, 012513 (2013)] to calculations of the radiative corrections to binding and transition energies in atomic systems is extended to the range of nuclear charges $110 \leqslant Z \leqslant 170$.…
We present an introduction to the principles behind atomic energy level calculations with Quantum Electrodynamics (QED) and the two-time Green's function method; this method allows one to calculate an effective Hamiltonian that contains all…