Related papers: MP2-based composite extrapolation schemes can pred…

Electron energy-loss spectroscopy (EELS) is a powerful tool for imaging chemical variations at the nanoscale. Here, we investigate a polymer/organic small molecule-blend used as absorber layer in an organic solar cell and employ EELS for…

We develop and test methods that include second and third-order perturbation theory (MP3) using orbitals obtained from regularized orbital-optimized second-order perturbation theory, $\kappa$-OOMP2, denoted as MP3:$\kappa$-OOMP2. Testing…

Computational predictions of mass spectra from molecules have enabled the discovery of clinically relevant metabolites. However, such predictive tools are still limited as they occupy one of two extremes, either operating (a) by fragmenting…

This paper describes the 2018 Planck CMB likelihoods, following a hybrid approach similar to the 2015 one, with different approximations at low and high multipoles, and implementing several methodological and analysis refinements. With more…

We introduce multi-scale energy models to learn the prior distribution of images, which can be used in inverse problems to derive the Maximum A Posteriori (MAP) estimate and to sample from the posterior distribution. Compared to the…

In this work, we introduce the Kaiser-Bessel interpolation basis for the particle-mesh interpolation in the fast Ewald method. A reliable a priori error estimate is developed to measure the accuracy of the force computation in correlated…

This paper proposes a novel approach to generate samples from target distributions that are difficult to sample from using Markov Chain Monte Carlo (MCMC) methods. Traditional MCMC algorithms often face slow convergence due to the…

Electron density distribution plays an essential role in predicting molecular properties. It is also a simple observable from which machine-learning models for molecular electronic structure can be derived. In the present work, we present…

Component separation methods mitigate the cross-contamination between different extragalactic and galactic contributions to cosmic microwave background (CMB) data. This is often done by linearly combining CMB maps from different frequency…

The investigation of the atmospheres of closely separated, directly imaged gas giant exoplanets is challenging due to the presence of stellar speckles that pollute their spectrum. To remedy this, the analysis of medium- to high-resolution…

We present ECLIPSE (Efficient Cmb poLarization and Intensity Power Spectra Estimator), an optimized implementation of the Quadratic Maximum Likelihood (QML) method for the estimation of the power spectra of the Cosmic Microwave Background…

Size extensivity, defined as the correct scaling of energy with system size, is a desirable property for any many-body method. Traditional CI methods are not size extensive hence the error increases as the system gets larger. Coupled…

We have investigated the title question for the W4-08 thermochemical benchmark using partial-wave truncations of a large reference (REF) basis set, as well as for standard F12-optimized basis sets. With the REF basis set, the root mean…

Chromosome enumeration is an essential but tedious procedure in karyotyping analysis. To automate the enumeration process, we develop a chromosome enumeration framework, DeepACEv2, based on the region based object detection scheme. The…

Using the finite simulation-cell homogeneous electron gas (HEG) as a model, we investigate the convergence of the correlation energy to the complete basis set (CBS) limit in methods utilising plane-wave wavefunction expansions. Simple…

Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into individual units that are small enough to be treated using…

Aims. Determination of K- and L-shell cross sections of the carbon atom and ions using the modified relativistic binary encounter Bethe (MRBEB) method, a simple analytical scheme based on one atomic parameter that allows determining…

We present a protocol for computing core-ionisation energies for molecules, which is essential for reproducing X-Ray photoelectron spectroscopy experiments. The electronic structure of both the ground state and the core-ionised states are…

In construction projects, estimation of the settlement of fine-grained soils is of critical importance, and yet is a challenging task. The coefficient of consolidation for the compression index (Cc) is a key parameter in modeling the…

The beam energy measurement system (BEMS) for the upgraded Beijing electron-positron collider BEPC-II is described. The system is based on measuring the energies of Compton back-scattered photons. The relative systematic uncertainty of the…