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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 study of isolated defects in solids is a natural target for classical or quantum embedding methods that treat the defect at a high level of theory and the rest of the solid at a lower level of theory. Here, in the context of…
The sensitivity of computed DFT (Density Functional Theory) molecular properties (including energetics, geometries, vibrational frequencies, and infrared intensities) to the radial and angular numerical integration grid meshes, as well as…
The generator-coordinate method is a flexible and powerful reformulation of the variational principle. Here we show that by introducing a generator coordinate in the Kohn-Sham equation of density-functional theory, excitation energies can…
We resolve a fundamental issue associated with the conventional Kohn-Sham formulation of real-time time-dependent density functional theory. We show that unphysical multielectron excitations, generated during time propagation of the…
The development of variational density functional theory approaches to excited electronic states is impeded by limitations of the commonly used self-consistent field (SCF) procedure. A method based on a direct optimization approach as well…
Two models for the calculation of ionization cross sections by electron impact on atoms, the Binary-Encouter-Bethe and the Deutsch-Maerk models, have been implemented; they are intended to extend and improve Geant4 simulation capabilities…
Two-color laser fields offer significantly enhanced control over electron excitation dynamics under ultrashort intense laser pulses compared to monochromatic fields. However, their strong nonlinearity necessitates computationally expensive…
The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate functionals and provide guidance for devising improved…
Theoretical transition energies and probabilities for He-, Li- and Be-like Praseodymium ions are calculated in the framework of the multi-configuration Dirac-Fock method (MCDF), including QED corrections. These calculated values are…
We analytically construct the wave function that, for a given initial state, produces a prescribed density for a quantum ring with two non-interacting particles in a singlet state. In this case the initial state is completely determined by…
The interelectronic-interaction effect on the transition probabilities in high-Z He-like ions is investigated within a systematic quantum electrodynamic approach. The calculation formulas for the interelectronic-interaction corrections of…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
Low-energy heavy-ion induced reactions often involve incomplete fusion, but the dependence of ICF on various entrance-channel parameters remains unclear. In this work, we measure channel-by-channel production cross-sections of different…
The charge equilibration of laser-accelerated carbon ion beams in 2 mg/cm3 foam target was investigated experimentally. The ions were generated through target normal sheath acceleration mechanism in laser-foil interaction scheme. This…
The $4f-5d$ transition rates for rare-earth ions in crystals can be calculated with an effective transition operator acting between model $4f^N$ and $4f^{N-1}5d$ states calculated with effective Hamiltonian, such as semi-empirical crystal…
Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
This work presents a multifaceted experimental study of collisions of Na$^{+}$ and K$^{+}$ ions in the energy range 0.5 -- 10 keV with He and Ar atoms. Absolute cross sections for charge-exchange, ionization, stripping and excitation were…
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…