Related papers: Does the total energy difference method for modell…
The differences between the experimental and Relativistic Mean Field binding energies have been calculated for a large number of even-even nuclei from A=50 to 220. Excluding certain mass regions, the differences, after suitable corrections…
This paper presents the electron and photon energy calibration obtained with the ATLAS detector using about 36 fb$^{-1}$ of LHC proton-proton collision data recorded at $\sqrt{s}=13$ TeV in 2015 and 2016. The different calibration steps…
Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other properties, such as the free energy, especially high-frequency…
The recent progress on global optimizations of covariant energy density functionals (CEDFs) and global calculations of binding energies within the covariant density functional theory (CDFT) has been analyzed and reviewed. Recently developed…
The mean-field solutions of electronic excited states are much less accessible than ground state (e.g.\ Hartree-Fock) solutions. Energy-based optimization methods for excited states, like $\Delta$-scf, tend to fall into the lowest solution…
Self-consistent field theory (SCFT) is one of the most widely-used framework in studying the equilibrium phase behaviors of inhomogenous polymers. For liquid crystalline polymeric systems, the main numerical challenges of solving SCFT…
Binding energies and other global properties of nuclei in the middle of the $pf$ shell, such as M1, E2 and Gamow-Teller sum rules, have been obtained using a new Shell Model code (NATHAN) written in quasi-spin formalism and using a…
The $GW$ approximation has recently gained increasing attention as a viable method for the computation of deep core-level binding energies as measured by X-ray photoelectron spectroscopy (XPS). We present a comprehensive benchmark study of…
Accurate and efficient simulation of excited state properties is an important and much aspired cornerstone in the study of adsorbate dynamics on metal surfaces. To this end, the recently proposed linear expansion \Delta Self-Consistent…
A quantum Monte Carlo study of the atomization energies for the G2 set of molecules is presented. Basis size dependence of diffusion Monte Carlo atomization energies is studied with a single determinant Slater-Jastrow trial wavefunction…
We investigate the performance of large area radiation detectors, with high energy- and spatial-resolution, intended for the development of a Total Energy Detector with gamma-ray imaging capability, so-called i-TED. This new development…
We propose a new approximation for the cyclo-synchrotron emissivity of a single electron. In the second part of this work, we discuss a simple application for our approximation, and investigate the heating of electrons through the…
Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…
Ab initio quantum chemical methods for accurately computing interactions between molecules have a wide range of applications but are often computationally expensive. Hence, selecting an appropriate method based on accuracy and computational…
We present machine learning models based on kernel-ridge regression for predicting X-ray photoelectron spectra of organic molecules originating from the $K$-shell ionization energies of carbon (C), nitrogen (N), oxygen (O), and fluorine (F)…
The correct referencing of the binding energy (BE) scale is essential for the accuracy of chemical analysis by x-ray photoelectron spectroscopy. The C 1s C C/C-H peak from adventitious carbon (AdC), most commonly used for that purpose, was…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
The current investigation focuses on detailed analysis of the anchor based optimization approach (ABOA), its comparison with alternative global fitting protocols and on the global analysis of the truncation of basis effects in the…
The present work reports new total photoabsorption cross sections for the $N=Z$ nuclei in the $sd$-shell $^{20}$Ne, $^{24}$Mg, $^{28}$Si, $^{32}$S, $^{36}$Ar, and for $^{26}$Mg. The results are compared to predictions of a data-driven…
This paper presents the electron and photon energy calibration achieved with the ATLAS detector using about 25 fb$^{-1}$ of LHC proton--proton collision data taken at centre-of-mass energies of $\sqrt{s}$ = 7 and 8 TeV. The reconstruction…