Related papers: A density-fitting implementation of the density-ba…

In approximate density functional theory (DFT), the self-interaction error is an electron delocalization anomaly associated with underestimated insulating gaps. It exhibits a predominantly quadratic energy-density curve that is amenable to…

While dataset condensation effectively enhances training efficiency, its application in on-device scenarios brings unique challenges. 1) Due to the fluctuating computational resources of these devices, there's a demand for a flexible…

The optimized-effective-potential (OEP) method is a special technique to construct local Kohn-Sham potentials from general orbital-dependent energy functionals. In a recent publication [M. Betzinger, C. Friedrich, S. Bl\"ugel, A. G\"orling,…

DBSCAN has been widely used in density-based clustering algorithms. However, with the increasing demand for Multi-density clustering, previous traditional DSBCAN can not have good clustering results on Multi-density datasets. In order to…

We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…

We combine a regularized variant of the strongly constrained and appropriately normed semilocal density functional [J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015)] with the latest generation semi-classical…

We recently showed that the DFT+U approach with a linear-response U yields adiabatic energy differences biased towards high spin [Mariano et al. J. Chem. Theory Comput. 2020, 16, 6755-6762]. Such bias is removed here by employing a…

Electronic correlation energies from the random-phase approximation converge slowly with respect to the plane wave basis set size. We study the conditions, under which a short-range local density functional can be used to account for the…

Range-separated density-functional theory is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into…

An approximate method to calculate dielectric response and relaxation functions for water saturated sedimentary rocks is tested for realistic threedimensional pore space images. The test is performed by comparing the prediction from the…

Spinodal decomposition, a key mechanism to microstructure formation in materials, has long posed challenges for predictive modeling, due to the need for parameter-free approaches that accurately capture local energy landscapes. In this…

Finite-size (FS) effects are a major source of error in many-body (MB) electronic structure calculations of extended systems. A method is presented to correct for such errors. We show that MB FS effects can be effectively included in a…

CO2 conversion into value-added products has gained significant interest over the few last years, as the greenhouse gas concentrations constantly increase due to anthropogenic activities. Here we report on experiments for CO2 conversion by…

Dynamic point cloud compression (DPCC) is crucial in applications like autonomous driving and AR/VR. Current compression methods face challenges with complexity management and rate control. This paper introduces a novel dynamic coding…

Bayesian density deconvolution using nonparametric prior distributions is a useful alternative to the frequentist kernel based deconvolution estimators due to its potentially wide range of applicability, straightforward uncertainty…

Dataset Condensation aims to condense a large dataset into a smaller one while maintaining its ability to train a well-performing model, thus reducing the storage cost and training effort in deep learning applications. However, conventional…

Density functional approximations (DFAs) suffer from delocalization error, which limits their accuracy in predicting electron affinities (EAs), ionization potentials (IPs), and quasiparticle energies. In this work, we present a theoretical…

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…

All-electron Fixed-node Diffusion Monte Carlo (FN-DMC) calculations for the nonrelativistic ground-state energy of the water molecule at equilibrium geometry are presented. The determinantal part of the trial wavefunction is obtained from a…

The projection-based wave function (WF)-in-DFT embedding enables an efficient description of both the energetics and properties of large and complex chemical systems, with accuracy exceeding that of pure DFT. Recently, we have proposed…