Related papers: A new generation of effective core potentials: sel…
We show that C$_{60}$ fullerene molecules can serve as promising building blocks in the construction of versatile crystal structures with unique symmetries using first-principles calculations. These phases include quasi-2D layered…
Multi principal element alloys (MPEAs) comprise a unique class of metal alloys. MPEAs have been demonstrated to possess several exceptional properties, including, as most relevant to the present study, a high corrosion resistance. In the…
A new real-time PC based algorithm and a compact C++ code to operate in a real-time mode with a 48x128 strip double side position sensitive large area silicon radiation detector Micron Semiconductors (UK) are developed and tested. Namely…
Extensive ARPES and low-energy inelastic neutron scattering studies of cuprate superconductors can be successfully described using a weak-coupling theory in which quasiparticles on a square lattice interact via scalar and spin-dependent…
In recent years, many types of machine learning potentials (MLPs) have been introduced, which are able to represent high-dimensional potential-energy surfaces (PES) with close to first-principles accuracy. Most current MLPs rely on atomic…
Exotic cluster decay of very heavy nuclei is studied using the microscopic nuclear potentials obtained by folding density dependent M3Y effective interaction with the densities of the cluster and the daughter nuclei. The microscopic nuclear…
We present a systematic study for understanding the relation between electronic correlation and superconductivity in C60 and aromatic compounds. We derived, from first principles, extended Hubbard models for twelve compounds; fcc K3C60,…
A program RCFP will be presented for calculating standard quantities in the decomposition of many-electron matrix elements in atomic structure theory. The list of quantities wich are supported by the present program includes the…
A new method for predicting core level binding energies (CLBEs) is developed by both localizing the core-level states and describing the screening effect. CLBEs contain important information about the electronic structure, elemental…
Directional coupling of Thornber-Feynman polarization with the high-Tc ARPES distribution specifies the optimum flatband pseudogap \Delta and mobile localized quasiparticle. This coupling peaks by tuning the statistics and interaction…
Mercury (Hg) and superheavy element copernicium (Cn) are investigated using equation-of-motion relativistic coupled-cluster (EOM-RCC) and configuration interaction plus many-body perturbation theory (CI+MBPT) methods. Key atomic properties…
The optimized-effective-potential (OEP) method is a special technique to construct local Kohn-Sham potentials from general orbital-dependent energy functionals. In a recent publication [M. Betzinger, C. Friedrich, S. Bl\"ugel, A. G\"orling,…
For two prototype systems, we calculate the exact exchange-correlation kernels $f_{\mathrm{xc}}(x,x',\omega)$ of time-dependent density functional theory. $f_{\mathrm{xc}}$, the key quantity for optical absorption spectra of electronic…
Multi-principle element alloys have enormous potential, but their exploration suffers from the tremendously large range of configurations. In the last decade such alloys have been designed with a focus on random solid solutions. Here we…
This work reports radiative transition rates and electron impact excitation rate coefficients for levels of the n= 3, 4, 5, 6, 7, 8 configurations of Ca II. The radiative data were computed using the Thomas-Fermi-Dirac central potential…
Uncertainty quantification (UQ) for open-ended language generation remains a critical yet underexplored challenge, especially under black-box constraints where internal model signals are inaccessible. In this paper, we introduce…
We address a problem of generating a robust entangling gate between electronic and nuclear spins in the system of a single nitrogen-vacany centre coupled to a nearest Carbon-13 atom in diamond against certain types of systematic errors such…
Relativistic effective atomic configurations of superheavy elements Cn, Nh and Fl and their lighter homologues (Hg, Tl and Pb) in their simple compounds with fluorine and oxygen are determined using the analysis of local properties of…
This work introduces a lean CNN (convolutional neural network) framework, with a drastically reduced number of fittable parameters (<81K) compared to the benchmarks in current literature, to capture the underlying low-computational cost…
An optimal-observable analysis of the lepton angular and energy distributions from top-quark pair production with semi-leptonic decays in e+e- collisions is used to predict the potential sensitivity of the FCC-ee to the couplings of the top…