Related papers: Gaussian and plane-wave mixed density fitting for …
In numerous applications data are observed at random times and an estimated graph of the spectral density may be relevant for characterizing and explaining phenomena. By using a wavelet analysis, one derives a nonparametric estimator of the…
Humans are exposed to complex mixtures of environmental pollutants rather than single chemicals, necessitating methods to quantify the health effects of such mixtures. Research on environmental mixtures provides insights into realistic…
We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…
This paper presents an extension of the recently introduced planewave density interpolation (PWDI) method to the electric field integral equation (EFIE) formulation of problems of scattering and radiation by perfect electric conducting…
We present a simple method for \emph{a posteriori} removal of a significant fraction of the density-fitting error from the calculated total coupled-cluster energies. The method treats the difference between the exact and density-fitted…
In this paper, we study the problem of adaptive estimation of the spectral density of a stationary Gaussian process. For this purpose, we consider a wavelet-based method which combines the ideas of wavelet approximation and estimation by…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
A new ATSP2K module is presented for evaluating the electron density function of any multiconfiguration Hartree-Fock or configuration interaction wave function in the non relativistic or relativistic Breit-Pauli approximation. It is first…
We present an efficient, linear-scaling implementation for building the (screened) Hartree-Fock exchange (HFX) matrix for periodic systems within the framework of numerical atomic orbital (NAO) basis functions. Our implementation is based…
We introduce a non-linear differential flow equation for density matrices that provides a monotonic decrease of the free energy and reaches a fixed point at the Gibbs thermal state. We use this equation to build a variational approach for…
We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional…
We formulate a Hartree-Fock-LAPW method for electronic band structure calculations. The method is based on the Hartree-Fock-Roothaan approach for solids with extended electron states and closed core shells where the basis functions of…
Cryogenic electron microscopy is widely used in structural biology, but its resolution is often limited by the dynamics of the macromolecule. Here, we developed a refinement protocol based on Gaussian mixture models that integrates particle…
We report an efficient algorithm using density fitting for the relativistic complete active space self-consistent field (CASSCF) method, which is significantly more stable than the algorithm previously reported by one of the authors [J. E.…
We construct range-separated double-hybrid schemes which combine coupled-cluster or random-phase approximations with a density functional based on a two-parameter Coulomb-attenuating-method-like decomposition of the electron-electron…
Inferring the properties of colliding black holes from gravitational-wave observations is subject to systematic errors arising from modelling uncertainties. Although the accuracy of each model can be calculated through comparison to…
We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out…
Multiresolution analysis of electronic structure affords the opportunity to capture the full physics of atomic cores in a systematically improvable manner. Applying new techniques, we demonstrate for the first time that multiresolution…
Distributed scatterers in InSAR (DS-InSAR) processing are essential for retrieving surface deformation in areas lacking strong point targets. Conventional workflows typically involve selecting statistically homogeneous pixels based on…
Starting from the kinetic approach for a mixture of reacting gases whose particles interact through elastic scattering and a bimolecular reversible chemical reaction, the equations that govern the dynamics of the system are obtained by…