Related papers: Direct ab initio calculation of the dynamical matr…
We investigate the inverse source problem for the wave equation, arising in photo- and thermoacoustic tomography. There exist quite a few theoretically exact inversion formulas explicitly expressing solution of this problem in terms of the…
To investigate inelastic electron scattering, which is ubiquitous in various fields of study, we carry out ab initio study of the real-time dynamics of a one-dimensional electron wave packet scattered by a hydrogen atom using different…
We show that the complete photoemission dynamics in situations of electron-ion entanglement can be retrieved from photoelectron spectral measurements without information on the ion. To this end, we develop an energy-time analysis of the…
This work provides a self-consistent extension of the recently proposed density-based basis-set correction method for wave-function electronic-structure calculations [J. Chem. Phys. 149, 194301 (2018)]. In contrast to the previously used…
In the present work we study numerical solution of the radial Dirac equation in a specific case - ab-initio pseudopotential generating process - which is needed within the electronic structure calculations using a Density Functional Theory…
Extensive inelastic neutron scattering measurements of phonons on a single crystal of CaFe2As2 allowed us to establish a fairly complete picture of phonon dispersions in the main symmetry directions. The phonon spectra were also calculated…
We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…
Current widely-used approaches to calculate spectral functions using the density-matrix renormalization group in frequency space either necessarily include an artificial broadening (correction-vector method) or have limited resolution…
The purpose of this report is a study of the algebraic approach possibilities to reconstruct images. This approach is reduced to solution of the large system of linear algebraic equations. We also point out some possible further…
State-of-the-art approaches to calculate the electron-phonon and the phonon-electron self-energy are based on a mean-field approximation for the interacting electronic system. This approach introduces an overscreening error which results in…
We study the spectral properties of a class of random matrices where the matrix elements depend exponentially on the distance between uniformly and randomly distributed points. This model arises naturally in various physical contexts, such…
We propose a new method for determination of element abundances in stellar atmospheres aimed for the automatic processing of high-quality stellar spectra. The pan-spectral method is based on weighted cumulative line-widths Q of studied…
We have developed a novel multiscale computational scheme to describe coupled dynamics of light electromagnetic field with electrons and atoms in crystalline solids, where first-principles molecular dynamics based on time-dependent density…
Degenerate two-photon indirect absorption in silicon is an important limiting effect on the use of silicon structures for all-optical information processing at telecommunication wavelengths. We perform a full band structure calculation to…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
This study presents the first-principles phonon calculations to understand the experimental thermal expansion ($\alpha(T)$) and lattice thermal conductivity ($\kappa_{L}$) of CoSi at high temperature region. Phonon dispersion is computed…
We present a new computation method for simulating reflection high-energy electron diffraction and the total-reflection high-energy positron diffraction experiments. The two experiments are used commonly for the structural analysis of…
The differential p_T spectrum for vector boson production is computed at next-to-leading fixed order and including the resummation of threshold logarithms at next-to-next-to-leading logarithmic accuracy. A comparison is made to ATLAS data…
A systematic and easy-to-use method is developed to calculate directly the doubly heavy hadron spectral density in the coordinate space. The correlation function is expressed in terms of hypergeometric functions, and the spectral density is…
A simple method of variational calculations of the electronic structure of a two-electron atom/ion, primarily near the nucleus, is proposed. The method as a whole consists of a standard solution of a generalized matrix eigenvalue equation,…