Related papers: Wavefunctions of Auger Electrons Emitted from Copp…
We have developed a first-principles local ansatz wavefunction approach with momentum-dependent variational parameters on the basis of the tight-binding LDA+U Hamiltonian. The theory goes beyond the first-principles Gutzwiller approach and…
Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely…
We study numerically multifractal properties of two models of one-dimensional quantum maps, a map with pseudointegrable dynamics and intermediate spectral statistics, and a map with an Anderson-like transition recently implemented with cold…
A new code called VAAQP (Variational Average-Atom in Quantum Plasmas) is reported. The model as well as main results of previous studies are briefly recalled. The code is based on a new fully variational model of dense plasmas at…
It was also shown recently that GUP predicts potentially measurable corrections to the `doubling time' of freely moving Gaussian atomic and molecular wavepackets with a favorable combination of three parameters, {\it e.g.} mass, initial…
Inspired by the idea that quantum computers can be useful in advancing basic science, we use a quantum processor to experimentally validate a number of theoretical results in non-equilibrium quantum thermodynamics, that were not (or were…
A high-performance shooting algorithm is developed to compute time-periodic solutions of the free-surface Euler equations with spectral accuracy in double and quadruple precision. The method is used to study resonance and its effect on…
Quantum phase is not a direct observable and is usually determined by interferometric methods. We present a method to map complete electron wave functions, including internal quantum phase information, from measured single-state probability…
The first discussion of basis sets consisting of exponentially decaying Coulomb Sturmian functions for modelling electronic structures is presented. The proposed basis set construction selects Coulomb Sturmian functions using separate upper…
Fourier transform methods are used to analyze functions and data sets to provide frequencies, amplitudes, and phases of underlying oscillatory components. Fast Fourier transform (FFT) methods offer speed advantages over evaluation of…
We study secondary electron emission from metallic surfaces due to Auger de-excitation of diatomic metastable molecules. Our approach is based on an effective model for the two active electrons involved in the process -- a molecular…
We propose an ab initio method to evaluate the core-valence-valence (CVV) Auger spectrum of systems with filled valence bands. The method is based on the Cini-Sawatzky theory, and aims at estimating the parameters by first-principles…
A growing interest in colloidal quantum dot (QD) based light-emitting diodes (QD-LEDs) has been motivated by the exceptional color purity and spectral tunability of QD emission as well as the amenability of QD materials to highly scalable…
The use of floating bipolar electrodes in copper electro-winning cells represents an emerging technology that promises economic and operational impacts. This article presents a computational tool designed for the simulation and analysis of…
Hyperspherical partial wave theory has been applied here in a new way in the calculation of the triple differential cross sections for the ionization of hydrogen atoms by electron impact at low energies for various equal-energy-sharing…
The consequences of the Auger effect on the population of heavy element ions are analyzed for the case of relatively cool gas irradiated by keV X-rays, with intended applications to the accretion disks of young stellar ob jects. Highly…
Modeling power electronic converters at frequencies close to or above half the switching frequency has been difficult due to the time-variant and discontinuous switching actions. This paper uses the properties of moving Fourier coefficients…
Fully numerical mesh solutions of 2D and 3D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of…
The systematic shifts of the transition frequencies in the molecular hydrogen ions are of relevance to ultra-high-resolution radio-frequency, microwave and optical spectroscopy of these systems, performed in ion traps. We develop the…
We describe the computer codes, developed at Vilnius University, for the calculation of electron-impact excitation cross sections, collision strengths, and excitation rates in the plane-wave Born approximation. These codes utilize the…