Related papers: Localized orbital scaling correction for periodic …
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,…
This paper addresses a multi-scale finite element method for second order linear elliptic equations with arbitrarily rough coefficient. We propose a local oversampling method to construct basis functions that have optimal local…
Redshift space distortions in galaxy clustering offer a promising technique for probing the growth rate of structure and testing dark energy properties and gravity. We consider the issue of to what accuracy they need to be modeled in order…
Conformal prediction is a framework that provides valid uncertainty quantification for general models with exchangeable data. However, in the online learning and time-series settings, exchangeability is not satisfied. Existing online…
Local density approximation (LDA) to the density functional theory (DFT) has continuous derivative of total energy as a number of electrons function and continuous exchange-correlation potential, while in exact DFT both should be…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…
An efficient O($N$) divide-conquer (DC) method based on localized natural orbitals (LNOs) is presented for large-scale density functional theories (DFT) calculations of gapped and metallic systems. The LNOs are non-iteratively calculated by…
We present a theoretical framework which describes multiply-charged atomic ions, their stability within super-intense laser fields,also lay corrections to the systems due to relativistic effects. Dimensional scaling calculations with…
Wannier functions provide a localized representation of spectral subspaces of periodic Hamiltonians, and play an important role for interpreting and accelerating Hartree-Fock and Kohn-Sham density functional theory calculations in quantum…
Upcoming weak lensing surveys will survey large cosmological volumes to measure the growth of cosmological structure with time and thereby constrain dark energy. One major systematic uncertainty in this process is the calibration of the…
A Gaussian error assumption is commonly adopted in the pseudorange measurement model for global navigation satellite system (GNSS) positioning, which leads to the conventional least squares (LS) estimator. In urban environments, however,…
We use projector operators to correct the Kohn-Sham Hamiltonian of density functional theory (KS-DFT) so that the resulting mean-field scheme yields, in finite systems, virtual orbitals and energy gaps in better agreement with those…
The accurate prediction of band gaps and structural properties in periodic systems continues to be one of the central goals of electronic structure theory. However, band gaps obtained from popular exchange-correlation functionals (such as…
Perdew-Zunger self-interaction correction (PZ-SIC) offers a route to remove self-interaction errors on an orbital-by-orbital basis. A recent formulation of PZ-SIC by Pederson, Ruzsinszky and Perdew proposes restricting the unitary…
Obtaining a good load balance is a significant challenge in scaling up lattice-Boltzmann simulations of realistic sparse problems to the exascale. Here we analyze the effect of weighted decomposition on the performance of the HemeLB…
We present incomplete gamma kernels, a generalization of Locally Optimal Projection (LOP) operators. In particular, we reveal the relation of the classical localized $ L_1 $ estimator, used in the LOP operator for point cloud denoising, to…
This work reports an efficient density-fitting implementation of the density-based basis-set correction (DBBSC) method in the MOLPRO software. This method consists in correcting the energy calculated by a wave-function method with a given…
Upcoming Large-Scale Structure surveys will likely become the next leading sources of cosmological information, making it crucial to have a precise understanding of the influence of baryons on cosmological observables. The Effective Field…
The local-density approximation (LDA), together with the half-occupation (transition state) is notoriously successful in the calculation of atomic ionization potentials. When it comes to extended systems, such as a semiconductor infinite…
The series of the experiments on precise mass measurement of $J/\Psi$-, $\Psi'$- mesons have been performed in 2002-2004. Energy calibration has been done with the help of the resonant depolarization technique. The present paper discusses…