Related papers: An adaptive planewave method for electronic struct…
A grid-based real-space implementation of the Projector Augmented Wave (PAW) method of P. E. Blochl [Phys. Rev. B 50, 17953 (1994)] for Density Functional Theory (DFT) calculations is presented. The use of uniform 3D real-space grids for…
Accurate large-scale Kohn-Sham density functional theory (DFT) calculations are essential for modeling complex material systems, including interfaces, defects, nanoclusters, and twisted two-dimensional heterostructures. Achieving chemical…
This paper is to give a new understanding and applications of the subspace projection method for selfadjoint eigenvalue problems. A new error estimate in the energy norm, which is induced by the stiff matrix, of the subspace projection…
When a plane electromagnetic wave impinges upon a diffraction grating or other periodic structures, reflected and transmitted waves propagate away from the structure in different radiation channels. A diffraction anomaly occurs when the…
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different…
This paper investigates the influence of the basis set on the GW self-energy correction in the full-potential linearized augmented-plane-wave (LAPW) approach and similar linearized all-electron methods. A systematic improvement is achieved…
We present a method for electronic structure calculations that retains all of the advantages of real space and addresses the inherent inefficiency of a regular grid, which has equal precision everywhere. The computations are carried out on…
In the Projector Augmented Wave (PAW) method, a local potential, basis functions, and projector functions form an All-Electron (AE) basis for valence wave functions in the application of Density Functional Theory (DFT). The construction of…
A type of adaptive finite element method for the eigenvalue problems is proposed based on the multilevel correction scheme. In this method, adaptive finite element method to solve eigenvalue problems involves solving associated boundary…
In this paper the salient features of the Plane Wave Expansion (PWE) method and the mixed variational technique are combined for the fast eigenvalue computations of arbitrarily complex phononic unit cells. This is done by expanding the…
When the electromagnetic wave is incident on the periodic structures, in addition to the scattering field, some guided modes that are traveling in the periodic medium could be generated. In the present paper, we study the calculation of…
The self-consistent procedure in electronic structure calculations is revisited using a highly efficient and robust algorithm for solving the non-linear eigenvector problem i.e. H({{\psi}}){\psi} = E{\psi}. This new scheme is derived from a…
In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…
An algorithm named EigenWave is described to compute eigenvalues and eigenvectors of elliptic boundary value problems. The algorithm, based on the recently developed WaveHoltz scheme, solves a related time-dependent wave equation as part of…
We consider the numerical computation of resonances for metallic grating structures with dispersive media and small slit holes. The underlying eigenvalue problem is nonlinear and the mathematical model is multiscale due to the existence of…
The convection-diffusion eigenvalue problems are hot topics, and computational mathematics community and physics community are concerned about them in recent years. In this paper, we consider the a posteriori error analysis and the adaptive…
The parallel orbital-updating approach is an orbital/eigenfunction iteration based approach for solving eigenvalue problems when many eigenpairs are required. It has been proven to be efficient, for instance, in electronic structure…
We propose an iterative method to find pointwise growth exponential growth rates in linear problems posed on essentially one-dimensional domains. Such pointwise growth rates capture pointwise stability and instability in extended systems…
In this paper, we discuss adaptive approximations of an elliptic eigenvalue optimization problem in a phase-field setting by a conforming finite element method. An adaptive algorithm is proposed and implemented in several two dimensional…