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Density functional triple jumping

Deng, Jia; Gilbert, Andrew; Gill, Peter


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
Source: Physical Chemistry Chemical Physics
DOI: 10.1039/c0cp00242a


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