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The Density functional triple jump

We consider a general framework for jumping from a low-cost primary density functional calculation toward a higher quality secondary one, at a significantly reduced cost compared to the full secondary calculation. Three key parameters, the basis, functional and quadrature grid, can all be varied, either independently or in combination, and each combination can be viewed as a vertex on the DFT triple-jump cube. We will discuss several vertices on this cube with respect to cost savings and accuracy compared to the full secondary calculation and point out that the various dual-basis and dual-level3 are special cases of our approach. Results for a range of molecules and reactions show energies at the popular B3LYP/6-311+G(3df,2p)/(75,302) level can be accurately estimated from primary calculations at the relatively economical BLYP/6-31G(d)/SG-0 level

Universitat de Girona. Departament de Química

Universitat de Girona. Institut de Química Computacional

Author: Gilbert, Andrew
Date: 2010 July 5
Abstract: We consider a general framework for jumping from a low-cost primary density functional calculation toward a higher quality secondary one, at a significantly reduced cost compared to the full secondary calculation. Three key parameters, the basis, functional and quadrature grid, can all be varied, either independently or in combination, and each combination can be viewed as a vertex on the DFT triple-jump cube. We will discuss several vertices on this cube with respect to cost savings and accuracy compared to the full secondary calculation and point out that the various dual-basis and dual-level3 are special cases of our approach. Results for a range of molecules and reactions show energies at the popular B3LYP/6-311+G(3df,2p)/(75,302) level can be accurately estimated from primary calculations at the relatively economical BLYP/6-31G(d)/SG-0 level
Format: audio/mpeg
video/H263
Citation: Gilbert, A. (2010). The Density functional triple jump. A ’IX Girona Seminar’. Girona: Universitat. [Consulta 3 setembre 2010]. Disponible a: http://hdl.handle.net/10256.1/1684
Document access: http://hdl.handle.net/10256.1/1684
Language: eng
Publisher: Universitat de Girona. Departament de Química
Universitat de Girona. Institut de Química Computacional
Collection: IX Girona Seminar
Rights: Aquest document està subjecte a una llicència Creative Commons: Reconeixement - No comercial - Compartir igual (by-nc-sa)
Rights URI: http://creativecommons.org/licenses/by-nc-sa/3.0/es/deed.ca
Subject: Química quàntica -- Congressos
Quantum chemistry -- Congresses
Title: The Density functional triple jump
Type: info:eu-repo/semantics/lecture
Repository: DUGiMedia

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