Related papers: MP2-based composite extrapolation schemes can pred…
We apply the iterative Expectation-Maximization algorithm (EM) to estimate the power spectrum of the CMB from multifrequency microwave maps. In addition, we are also able to provide a reconstruction of the CMB map. By assuming that the…
Ensemble techniques in recommender systems have demonstrated accuracy improvements of 10-30%, yet their environmental impact remains unmeasured. While deep learning recommendation algorithms can generate up to 3,297 kg CO2 per paper,…
A methodology is developed to compute photoionization cross-sections beyond the electric dipole (BED) approximation from response theory, using Gaussian type orbitals and plane waves for the initial and final states, respectively. The…
Block tensor decomposition (BTD) and canonical polyadic decomposition (CPD) are combined into a unified $O(N^3)$-scaling framework for second-order perturbation theory (PT2), demonstrated on MP2 and renormalized PT2 (rPT2). BTD constructs…
Satellites in core level spectra of photoelectron spectroscopy (PES) can provide crucial information on the electronic structure and chemical bonding in materials, particular in transition metal oxides. This paper explores satellites of the…
Machine-learned potential energy surfaces (PESs) for molecules with more than 10 atoms are typically forced to use lower-level electronic structure methods such as density functional theory and second-order Moller-Plesset perturbation…
Time-resolved photoelectron spectroscopy (trPES) can directly detect transient electronic structure, thus bringing out its promising potential to clarify nonequilibrium processes arising in condensed matters. Here we report the result of…
Quantum chemical methods dealing with challenging systems while retaining low computational costs have attracted attention. In particular, many efforts have been devoted to developing new methods based on the second-order perturbation that…
In this paper, an alternative method to range-separated linear-response time-dependent density-functional theory and perturbation theory is proposed to improve the estimation of the energies of a physical system from the energies of a…
Abstract abridged. Eclipsing binary systems provide the opportunity to measure the fundamental parameters of their component stars in a stellar-model-independent way. This makes them ideal candidates for testing and calibrating theories of…
Analyzing the physical and chemical properties of single DNA based molecular machines such as polymerases and helicases often necessitates to track stepping motion on the length scale of base pairs. Although high resolution instruments have…
We present an algorithm and implementation of integral-direct, density-fitted Hartree-Fock (HF) and second-order M{\o}ller-Plesset perturbation theory (MP2) for periodic systems. The new code eliminates the formerly prohibitive storage…
Excitonic effects in optical spectra and electron-hole pair excitations are described by solutions of the Bethe-Salpeter equation (BSE) that accounts for the Coulomb interaction of excited electron-hole pairs. Although for the computation…
We introduce a new method for decoding short and moderate length linear block codes with dense parity-check matrix representations of cyclic form, termed multiple-bases belief-propagation (MBBP). The proposed iterative scheme makes use of…
Recently, we developed a new method for generating effective core potentials (ECPs) using valence energy isospectrality with explicitly correlated all-electron (AE) excitations and norm-conservation criteria. We apply this methodology to…
We measure the photon-energy spectrum in radiative bottom-meson ($B$) decays into inclusive final states involving a strange hadron and a photon. We use SuperKEKB electron-positron collisions corresponding to $189~\mathrm{fb}^{-1}$ of…
We study the efficiency, precision and accuracy of all-electron variational and diffusion quantum Monte Carlo calculations using Slater basis sets. Starting from wave functions generated by Hartree-Fock and density functional theory, we…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
We investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a better understanding of the basis set incompleteness error. To…