Related papers: Does the total energy difference method for modell…
Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry. We introduce a composite strategy that adds machine learning corrections to…
We have performed a thorough computational study to assess the accuracy of density functional theory (DFT) methods in describing the interactions of CO2 with model alkali-earth-metal (AEM, Ca and Li) decorated carbon structures, namely…
Absorption-line systems detected in high resolution quasar spectra can be used to compare the value of dimensionless fundamental constants such as the fine-structure constant, alpha, and the proton-to-electron mass ratio, mu = m_p/m_e, as…
Single-particle levels of seven magic nuclei are calculated within the Energy Density Functional (EDF) method by Fayans et al. Three versions of the EDF are used, the initial Fayans functional DF3 and its two variations, DF3-a and DF3-b,…
Progress on the numerical modeling of a prototype fuel cell is reported. Some known limitations of the previously published Alpha model are addressed, and the numerical uncertainty due to discretization of the improved model, Beta, was…
We present a comprehensive study of the vacancy in bulk silicon in all its charge states from 2+ to 2-, using a supercell approach within plane-wave density-functional theory, and systematically quantify the various contributions to the…
Residual wavefront errors in optical elements limit the performance of coronagraphs. To improve their efficiency, different types of devices have been proposed to correct or calibrate these errors. In this paper, we study one of these…
We use an empirical approach to characterize the effect of charge-transfer efficiency (CTE) losses in images taken with the Wide-Field Channel of the Advanced Camera for Surveys. The study is based on profiles of warm pixels in 168 dark…
Effective Field Theory(EFT) is, the unique, model independent and systematic low-energy version of QCD for processes involving momenta below the pion mass. A low-energy photo-nuclear observable in three-body systems, photon polarization…
While first-principles calculations of electrode-molecule binding play an indispensable role in obtaining atomic-level understanding in surface science and electrochemistry, a significant challenge remains because the adsorption energy is…
We discuss the potentials of several experimental configurations dedicated to direct measurements of charged cosmic ray (CR) nuclei at energies $\gsim$ 100 GeV/n. Within a two-zone propagation model for stable CRs, we calculate light…
We demonstrate in the present study that self-consistent calculations based on the self-energy functional theory (SFT) are possible for the electronic structure of realistic systems in the context of quantum chemistry. We describe the…
Counterion adsorption on a flexible polyelectrolyte chain in a spherical cavity is considered by taking a "permuted" charge distribution on the chain so that the "adsorbed" counterions are allowed to move along the backbone. We compute the…
A new anchor-based optimization method of defining the energy density functionals (EDFs) is proposed. In this approach, the optimization of the parameters of EDF is carried out for the selected set of spherical anchor nuclei the physical…
This study benchmarks the GFN family of semiempirical methods (GFN1-xTB, GFN2-xTB, GFN0-xTB, and GFN-FF) against density functional theory (DFT) for the evaluation of optimized molecular geometries and electronic properties of small organic…
Analytic energy gradients are presented for a variational two-electron reduced-density-matrix-driven complete active space self-consistent field (v2RDM-CASSCF) procedure that employs the density-fitting (DF) approximation to the…
The differences between the experimental and the theoretically calculated binding energies in Relativistic Mean Field (RMF) approach have been calculated for a large number of odd-$Z$ nuclei from $A=47$ to 229. Neutron-proton (n-p)…
The natural outcome of theoretical calculations of microwave background anisotropy is the angular power spectrum ${\cal C}_\ell$ as a function of multipole number $\ell$. Experimental ${\cal C}_\ell$'s are needed for direct comparison.…
Solar modules are currently characterized at standard test conditions (STC), defined at 1000W/m2 and 25 {\deg}C. However, solar modules in actual outdoor operating conditions typically operate at lower illumination and higher temperature…
The time-dependent complete-active-space self-consistent-field (TD-CASSCF) method for the description of multielectron dynamics in intense laser fields is presented, and a comprehensive description of the method is given. It introduces the…