Related papers: Predicting Core Electron Binding Energies in Eleme…
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…
The precise measurement of transition frequencies in cold, trapped molecules has applications in fundamental physics, and extremely high accuracies are desirable. We determine suitable candidates by considering simple molecules with a…
We introduce new correlation consistent effective core potentials (ccECPs) for the elements I, Te, Bi, Ag, Au, Pd, Ir, Mo, and W with $4d$, $5d$, $6s$ and $6p$ valence spaces. These ccECPs are given as a sum of spin-orbit averaged…
Photoelectron spectra of early $3d-$transition metal dioxide anions, ScO$_{2}^-$, TiO$_{2}^-$, VO$_{2}^-$, CrO$_{2}^-$, MnO$_{2}^-$, are calculated using semilocal and hybrid density functional theory (DFT) and many-body perturbation theory…
Transition metal dichalcogenides (TMDs) show great promise as absorber materials in high-specific-power (i.e. high-power-per-weight) solar cells, due to their high optical absorption, desirable band gaps, and self-passivated surfaces.…
Systematic benchmark calculations for elemental bulks are presented to validate the accuracy of density functional theory for superconductors. We developed a method to treat the spin-orbit interaction (SOI) together with the spin…
Due to its favorable computational efficiency time-dependent (TD) density functional theory (DFT) enables the prediction of electronic spectra in a high-throughput manner across chemical space. Its predictions, however, can be quite…
We investigate the exchange effect between the final atom's bound electrons and those emitted in the allowed $\beta$-decay of the initial nucleus. The electron wave functions are obtained with the Dirac-Hartree-Fock-Slater self-consistent…
We propose a streamlined combination scheme of the transcorrelation (TC) and coupled cluster (CC) theory, which not only increases the convergence rate with respect to the basis set, but also extends the applicability of the lowest order CC…
This review presents a concise, yet comprehensive discussion on the evolution of theoretical methods employed to determine the ground and excited states of molecules in weak and strong magnetic fields. The weak-field cases have been studied…
We study neutrinoless double-beta decay in an effective field theory (EFT) for heavy nuclei, which are treated as a spherical core coupled to additional neutrons and/or protons. Since the low-energy constants of the EFT cannot be fitted to…
In this paper we report on internal conversion coefficients for Z = 111 to Z = 126 superheavy elements obtained from relativistic Dirac-Fock (DF) calculations. The effect of the atomic vacancy created during the conversion process has been…
For the flavor-singlet heavy quark system of charmonia in the pseudoscalar ($\eta_c(1S)$) channel, we calculate the elastic (EFF) and transition form factors (TFF) ($\eta_c(1S) \rightarrow \gamma \gamma^*$) for a wide range of photon…
Defects in 2D materials are becoming prominent candidates for quantum emitters and scalable optoelectronic applications. However, several physical properties that characterize their behavior, such as charged defect ionization energies, are…
We explore the applicability of the transcorrelated method to the elements in the second row of the periodic table. We use transcorrelated Hamiltonians in conjunction with full configuration interaction quantum Monte Carlo and coupled…
Density functional theory(DFT) and Hartree-Fock(HF) calculations are reported for the family of transition metal fluorides $\mbox{ScF}_3$, $\mbox{TiF}_4$, $\mbox{VF}_5$, and $\mbox{CrF}_6$. Both HF and the local-density-aproximation (LDA)…
Electron-electron ($e$-$e$) and electron-phonon ($e$-ph) interactions are challenging to describe in correlated materials, where their joint effects govern unconventional transport, phase transitions, and superconductivity. Here we combine…
Electronic coupling matrix elements are important to the theoretical description of electron transfer processes. However, they are notoriously difficult to obtain accurately from time- dependent density functional theory (TDDFT). Here, we…
The electronic excitation spectrum of a material characterises the response to external electromagnetic perturbations through its energy loss function (ELF), which is obtained from several experimental sources that usually do not completely…
The quantitative evaluation of the carbon hybridization state by X-ray photoelectron spectroscopy (XPS) has been a surface-analysis problem for the last three decades due to the challenges associated with the unambiguous identification of…