Related papers: MP2-based composite extrapolation schemes can pred…
We develop a method of the ab-initio calculation for the core-level x-ray photoemission spectroscopy (XPS). By calculating one-electron states in the presence of core-hole potential, excited states are constructed by distributing electrons…
Implementation of Effective Core Potentials (ECPs) into the molecular scattering suite UKRmol+ is presented together with a set of calculations for a range of targets relevant for plasma modeling. Continuum description in scattering and…
Core-level X-ray Photoelectron Spectroscopy (XPS) is often used to study the surfaces of heterogeneous copper-based catalysts, but the interpretation of measured spectra, in particular the assignment of peaks to adsorbed species, can be…
We present a new theoretical approach for the simulations of X-ray photoelectron spectra of strongly correlated molecular systems that combines multireference algebraic diagrammatic construction theory (MR-ADC) [J. Chem. Phys., 2018, 149,…
We investigate the use of orbital-optimized references in conjunction with single-reference coupled-cluster theory with single and double substitutions (CCSD) for the study of core excitations and ionizations of 18 small organic molecules,…
We calculate binding energies of four molecular solids using the Hartree-Fock (HF) and second-order M{\o}ller-Plesset perturbation theory (MP2). We obtain the energies within many-body expansion (MBE) as well as using periodic boundary…
An analytic calculation of the differential cross section for elastic Compton scattering on the deuteron at photon energies \omega in the range of 25-50 MeV is presented to next-to-next-to-leading order, i.e. to an accuracy of \sim 3%. The…
Earlier papers introduced a method of accurately estimating the angular cosmic microwave background (CMB) temperature power spectrum based on Gibbs sampling. Here we extend this framework to polarized data. All advantages of the Gibbs…
Based on the extended optical model approach in which the polarization potential is decomposed into direct reaction (DR) and fusion parts, simultaneous $\chi^{2}$ analyses are performed for elastic scattering, DR, and fusion cross section…
The electron-detachment energy is measured by its ionization potential (IP). As a result, it is a fundamental observable and important molecular electronic signature in photoelectron spectroscopy. A precise theoretical prediction of…
We explore the potential of double core hole electron spectroscopy for chemical analysis in terms of x-ray two-photon photoelectron spectroscopy (XTPPS). The creation of deep single and double core vacancies induces significant…
The proposed Large Hadron Electron Collider (LHeC), with center-of-mass energy of $\sqrt{s}\approx 1.3$ TeV, provides a clean and sensitive environment to probe the top quark's neutral current interactions with the $Z$ boson via the process…
Similar to other electron correlation methods, many-body perturbation theory methods based on Green functions, such as the so-called $GW$ approximation, suffer from the usual slow convergence of energetic properties with respect to the size…
Deep-lying core electrons carry highly localized, site-specific information that forms the basis of X-ray photoelectron spectroscopy. Accurately predicting their associated core ionization potentials (IPs) is a demanding theoretical task,…
The cluster-in-molecule (CIM) local correlation approach with an accurate distant pair correlation energy correction is presented. For large systems, the inclusion of distant pair correlation energies is essential for the accurate…
We present an implementation and analysis of a stochastic high performance algorithm to calculate the correlation energy of three dimensional periodic systems in second-order M{\o}ller-Plesset perturbation theory (MP2). In particular we…
Electronic structures are fully determined by the exchange-correlation (XC) potential. In this work, we develop a new method to construct reliable XC potentials by properly mixing the exact exchange and the local density approximation…
Core-level spectra of 1s electrons of elements heavier than Ne show significant relativistic effects. We combine advances in orbital optimized DFT (OO-DFT) with the spin-free exact two-component (X2C) model for scalar relativistic effects,…
The Bethe-Salpeter Equation (BSE) is the workhorse method to study excitons in materials. The BSE Hamiltonian size, which depends on how many valence-to-conduction band transitions are considered, needs to be chosen to be sufficiently large…
Very recently, we introduced a set of correlation consistent effective core potentials (ccECPs) constructed within full many-body approaches. By employing significantly more accurate correlated approaches we were able to reach a new level…