Adaptive coordinate, real-space electronic structure calculations on parallel computers

Abstract

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 a {\em regular} mesh in {\em curvilinear space}, which allows natural and efficient decomposition on parallel computers, and effective use of iterative numerical methods. A novel feature is the use of error analysis to optimize the curvilinear grid for highly inhomogeneous electronic distributions. We report accurate all-electron calculations for H${}_2$, O, and O${}_2$.

4 pages, 2 Postscript figures

References in corpus (5)

• Real-Space Adaptive-Coordinate Electronic Structure Calculations
• Large Scale Electronic Structure Calculations with Multigrid Acceleration
• Ab initio Molecular Dynamics in Adaptive Coordinates
• Application of A Distributed Nucleus Approximation In Grid Based Minimization of the Kohn-Sham Energy Functional
• Real Space Approach to Electronic-Structure Calculations

Cited by in corpus (5)

• Multiresolution analysis of electronic structure: semicardinal and wavelet bases
• Real-space local polynomial basis for solid-state electronic-structure calculations: A finite-element approach
• Comparison of Global and Local Adaptive Coordinates for Density Functional Calculations
• A Real-Space Full Multigrid study of the fragmentation of Li11+ clusters
• Implementation of a time-dependent multiconfiguration self-consistent-field method for coupled electron-nuclear dynamics in diatomic molecules driven by intense laser pulses