Skip navigation
Skip navigation

Density functional triple jumping

Deng, Jia; Gilbert, Andrew; Gill, Peter

Description

We propose a density functional perturbative scheme to approximate the energy of a high-level DFT calculation at a significantly reduced cost. Our approach involves performing a primary SCF calculation using a crude functional, basis set and quadrature grid, followed by a single step using a more sophisticated secondary functional, basis and grid. Unlike the earlier dual-level DFT approach of Nakajima and Hirao, we use Roothaan diagonalization instead of perturbation theory to incorporate the...[Show more]

CollectionsANU Research Publications
Date published: 2010
Type: Journal article
URI: http://hdl.handle.net/1885/60539
Source: Physical Chemistry Chemical Physics
DOI: 10.1039/c0cp00242a

Download

File Description SizeFormat Image
01_Deng_Density_functional_triple_2010.pdf589.98 kBAdobe PDF    Request a copy


Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  12 November 2018/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator