Related papers: MP2-based composite extrapolation schemes can pred…
We study the performance of spin-component-scaled second-order M{\o}ller-Plesset perturbation theory (SCS-MP2) for the prediction of the lattice constant, bulk modulus, and cohesive energy of 12 simple, three-dimensional, covalent and ionic…
This work reports an efficient density-fitting implementation of the density-based basis-set correction (DBBSC) method in the MOLPRO software. This method consists in correcting the energy calculated by a wave-function method with a given…
We describe an automated method for assigning the most likely physical parameters to the components of an eclipsing binary (EB), using only its photometric light curve and combined color. In traditional methods (e.g. WD and EBOP) one…
We have developed a fast, accurate and generally applicable method for inferring the power spectrum and its uncertainties from maps of the cosmic microwave background (CMB) in the presence of inhomogeneous and correlated noise. For maps…
We present an efficient approach for generating highly accurate molecular potential energy surfaces (PESs) using self-correcting, kernel ridge regression (KRR) based machine learning (ML). We introduce structure-based sampling to…
IXPE is a Small Explorer mission that was launched at the end of 2021 to measure the polarization of X-ray emission from tens of astronomical sources. Its focal plane detectors are based on the Gas Pixel Detector, which measures the…
We describe an all-electron implementation of the Bethe-Salpeter equation (BSE) for the calculation of optical absorption spectra in the full-potential linearized augmented-plane-wave (FLAPW) method. So far, FLAPW implementations have…
This study presents a multi-task machine learning framework for simultaneous morphology classification and physical parameter estimation of eclipsing binaries using photometric light curves. We train Random Forest and XGBoost ensemble…
Very recently, we have introduced correlation consistent effective core potentials (ccECPs) derived from many-body approaches with the main target being its use in explicitly correlated methods but also in mainstream approaches. The ccECPs…
Phosphorescent metal complexes have been under intense investigations as emissive dopants for energy efficient organic light emitting diodes (OLEDs). Among them, cyclometalated Pt(II) complexes are widespread triplet emitters with…
Despite its reasonable accuracy for ground-state properties of semiconductors and insulators, second-order Moller-Plesset perturbation theory (MP2) significantly underestimates band gaps. Here, we evaluate the band gap predictions of…
Context: Infrared spectroscopy of primary and secondary eclipse events probes the composition of exoplanet atmospheres and, using space telescopes, has detected H2O, CH4 and CO2 in three hot Jupiters. However, the available data from space…
We model Auger spectra using second-order M\o ller-Plesset perturbation (MP2) theory combined with complex-scaled basis functions. For this purpose, we decompose the complex MP2 energy of the core-hole state into contributions from specific…
This paper presents mixed integer linear programming (MILP) formulations to obtain optimal sizing for a battery energy storage system (BESS) and solar generation system in an extreme fast charging station (XFCS) to reduce the annualized…
A flexible maximum-entropy component separation algorithm is presented that accommodates anisotropic noise, incomplete sky-coverage and uncertainties in the spectral parameters of foregrounds. The capabilities of the method are determined…
A possible solution for the problem of memory-size and computer-time, is the extrapolation of basis-set$^1$. This extrapolation has two exponents $\alpha$ and $\beta$, corresponding to the HF (reference energy) and the energy of…
We present predictions on the angular power spectrum of CMB fluctuations due to extragalactic point sources (EPS) by using a method for simulating realistic 2D distributions of clustered EPS. Both radio and far--IR selected source…
We introduce a method for solving a self consistent electronic calculation within localized atomic orbitals, that allows us to converge to the complete basis set (CBS) limit in a stable, controlled, and systematic way. We compare our…
A number of iterative and perturbative approximations to the full equation-of-motion coupled cluster method with single, double, and triple excitations (EOM-CCSDT) are evaluated in the context of calculating the K-edge core-excitation and…
An innovative approach: MSS - the Method of Spectra Superposition for high energy-resolution (Delta-E) studies on any accelerator of nuclear reactions at fixed targets by magnetic spectrometers, has been invented. For thin targets MSS…