相关论文: Pseudopotential contributions to the quadrupole mo…
Defect physics is at the heart of microelectronics. By keeping track of the reference energy in total energy calculations, we explicitly show that the "potential alignment" correction vanishes, and the classic Markov-Payne correction yields…
First-principles calculations rely heavily on pseudopotentials, yet their impact on accuracy is hardly addressed. In this work, we show that most pseudopotentials to date introduce errors, which manifest themselves as errors of atomic…
We use previously developed radiative potential method to calculate quantum electrodynamic (QED) corrections to energy levels and electric dipole transition amplitudes for atoms which are used for the study of the parity non-conservation…
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 use recently evaluated radiative and nonperturbative corrections to production of heavy quarks by a vector current to give very precise theoretical calculations of the high energy ($t^{1/2}\geq \sqrt{2}$ GeV) imaginary part of the photon…
When a system which contains a dipole, and whose dimensionality is less than three, is studied in a code which imposes periodic boundary conditions in all three dimensions, an artificial electric field arises which keeps the potential…
A simple procedure to incorporate one-loop quantum electrodynamic (QED) corrections into the generalized (Gatchina) nonlocal shape-consistent relativistic pseudopotential model is described. The pseudopotentials for Lu, Tl, and Ra replacing…
The errors arising in ab initio density functional theory studies of semiconductor point defects using the supercell approximation are analyzed. It is demonstrated that a) the leading finite size errors are inverse linear and inverse cubic…
Plane wave density functional theory codes generally assume periodicity in all three dimensions. This causes difficulties when studying charged systems, for instance energies per unit cell become infinite, and, even after being renormalised…
We address periodic-image errors arising from the use of periodic boundary conditions to describe systems that do not exhibit full three-dimensional periodicity. The difference between the periodic potential, as straightforwardly obtained…
Perturbative corrections of the order of $\alpha_s$ to inclusive double differential lepton distribution from $b$ quark decay are considered. A perturbative correction to the charged lepton energy spectrum has been calculated for an…
The self-consistent model, developed previously to describe phonon coupling (PC) effects in magnetic moments of odd magic and semi-magic nuclei, is extended to quadrupole moments. It is based on the theory of finite Fermi systems with the…
The COMPASS collaboration published precise data on production cross section of charged hadrons in lepton-hadron semi-inclusive deep inelastic scattering, showing almost an order of magnitude larger than next-to-leading order QCD…
We introduce a mechanism in which coupling between fluctuating spin magnetic dipole moments and polar optical phonons leads to a non-zero ferroic ordering of quasi-static magnetoelectric multipoles. Using first-principles calculations…
The low-energy amplitude of Compton scattering on the bound state of two charged particles of arbitrary masses, charges and spins is calculated. A case in which the bound state exists due to electromagnetic interaction (QED) is considered.…
A method for precise calculation of the energy corrections due to second order electric quadrupole interactions, as well as mixed electric quadrupole-vacuum polarization in the framework of the dynamic hyperfine structure in heavy muonic…
The self-energy and vertex QED radiative corrections to the parity nonconservation (PNC) amplitude in atoms are obtained using the perturbation theory in powers of (alpha Z). The calculated linear in (alpha Z) term gives -0.6 % for the PNC…
Recent results of the description of quadrupole moments of odd semi-magic nuclei are briefly reviewed. They are based on the self-consistent theory of finite Fermi systems with account for the phonon-particle coupling (PC) effects. The…
The leptonic radiative decay $B \to \gamma l\nu$ is of great importance in the determination of $B$ meson wave functions, and evaluating the form factors $ F_{V,A}$ are the essential problem on the study of this channel. We computed…
The Quasiparticle Random Phase Approximation equations are solved taking into account the Pauli Principle at the expectation value level, and allowing changes in the mean field occupation numbers to minimize the energy while having the…