Related papers: Tuning the range separation parameter in periodic …
We present a real-space formulation for coarse-graining Kohn-Sham Density Functional Theory that significantly speeds up the analysis of material defects without appreciable loss of accuracy. The approximation scheme consists of two steps.…
The convergence of the Rayleigh-Ritz method with nonlinear parameters optimized through minimization of the trace of the truncated matrix is demonstrated by a comparison with analytically known eigenstates of various quasi-solvable systems.…
Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is…
Four-center two-electron Coulomb integrals routinely appear in electronic structure algorithms. The resolution-of-the-identity (RI) is a popular technique to reduce the computational cost for the numerical evaluation of these integrals in…
We present a comprehensive study of radial basis function (RBF) approximations for elliptic and obstacle-type boundary value problems under a variational formulation. Our focus is on practical accuracy, robustness and efficiency. To address…
We report on a consistent, microscopic calculation of the bound and scattering states in the 4He system employing a realistic nucleon-nucleon potential in the framework of the resonating group model (RGM). We present for comparison with…
We present an adaptive scheme for isogeometric phase-field modeling, to perform suitably graded hierarchical refinement and coarsening on both single- and multi-patch geometries by considering truncated hierarchical spline constructions…
Model Hamiltonians with long-range interaction yield energies that are corrected taking into account the universal behavior of the electron-electron interaction at short range. Although the intention of the paper is to explore the…
In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…
In this paper, a sparse-based method for the estimation of the parameters of multidimensional ($R$-D) modal (harmonic or damped) complex signals in noise is presented. The problem is formulated as $R$ simultaneous sparse approximations of…
Recent experiments in cosmology, particularly those aimed at detecting the faint, redshifted, global 21 cm hydrogen line (depth < ~200 mK, z > 7.5), have imposed stringent new requirements on radiometer calibration. In this work, we present…
We present an all-electron, periodic {\GnWn} implementation within the numerical atomic orbital (NAO) basis framework. A localized variant of the resolution-of-the-identity (RI) approximation is employed to significantly reduce the…
We present a spectral scheme for atomic structure calculations in pseudopotential Kohn-Sham density functional theory. In particular, after applying an exponential transformation of the radial coordinates, we employ global polynomial…
We propose a novel scheme to bring reduced density matrix functional theory (RDMFT) into the realm of density functional theory (DFT) that preserves the accurate density functional description at equilibrium, while incorporating accurately…
Material properties such as permeability fields in heterogeneous porous media are often represented as discontinuous, piecewise constant data tied to a given spatial discretization. Such representations are inherently mesh-dependent,…
Charge-transfer excited states are highly relevant for applications in molecular electronics. However, the accurate calculation of these states in large systems is challenging since wave function methods are prohibitively expensive,…
We address the problem of bounding rigorously the errors in the numerical solution of the Kohn-Sham equations due to (i) the finiteness of the basis set, (ii) the convergence thresholds in iterative procedures, (iii) the propagation of…
A way to improve the accuracy of the spectral properties in density functional theory (DFT) is to impose constraints on the effective, Kohn-Sham (KS), local potential [J. Chem. Phys. {\bf 136}, 224109 (2012)]. As illustrated, a convenient…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
Recently, two nonempirical hybrid functionals, dielectric-dependent range-separated hybrid functional based on the Coulomb-attenuating method (DD-RSH-CAM) and doubly screened hybrid functional (DSH), have been suggested by [Chen et al,…