Construction of New Electronic Density Functionals with Error Estimation Through Fitting

We investigate the possibilities and limitations for the development of new electronic density functionals through large-scale fitting to databases of binding energies obtained experimentally or through high-quality calculations. We show that databases with up to a few hundred entries allow for up t...

Full description

Saved in:
Bibliographic Details
Published in:Topics in catalysis 2012-06, Vol.55 (5-6), p.402-417
Main Authors: Petzold, V., Bligaard, T., Jacobsen, K. W.
Format: Article
Language:English
Subjects:
Catalysis
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
Industrial Chemistry/Chemical Engineering
Original Paper
Pharmacy
Physical Chemistry
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:We investigate the possibilities and limitations for the development of new electronic density functionals through large-scale fitting to databases of binding energies obtained experimentally or through high-quality calculations. We show that databases with up to a few hundred entries allow for up to of the order ten parameters to be adjusted in the exchange enhancement factor. The transferability of models between data is analyzed, and it is shown to be difficult to transfer a model trained exclusively on molecular atomization energies to the treatment of chemisorption systems.
ISSN:1022-5528
1572-9028
DOI:10.1007/s11244-012-9801-7