Logo der Universität Basel

Research Database / FORSCHUNGSDATENBANK 
PRINTDOC
 
Publication 3542481 | Verified
 

Data Entry: Please note that the research database will be replaced by UNIverse by the end of October 2023. Please enter your data into the system https://universe-intern.unibas.ch. Thanks

Login for users with Unibas email account...

Login for registered users without Unibas email account...

 
Accurate ab initio energy gradients in chemical compound space
JournalArticle (Originalarbeit in einer wissenschaftlichen Zeitschrift)
 
ID 3542481
Author(s) von Lilienfeld, O. Anatole
Author(s) at UniBasel von Lilienfeld, Anatole
Year 2009
Title Accurate ab initio energy gradients in chemical compound space
Journal Journal of Chemical Physics
Volume 131
Number 16
Pages / Article-Number 164102
Abstract Analytical potential energy derivatives, based on the Hellmann-Feynman theorem, are presented for any pair of isoelectronic compounds. Since energies are not necessarily monotonic functions between compounds, these derivatives can fail to predict the right trends of the effect of alchemical mutation. However, quantitative estimates without additional self-consistency calculations can be made when the Hellmann-Feynman derivative is multiplied with a linearization coefficient that is obtained from a reference pair of compounds. These results suggest that accurate predictions can be made regarding any molecule's energetic properties as long as energies and gradients of three other molecules have been provided. The linearization coefficent can be interpreted as a quantitative measure of chemical similarity. Presented numerical evidence includes predictions of electronic eigenvalues of saturated and aromatic molecular hydrocarbons. (C) 2009 American Institute of Physics. [doi:10.1063/1.3249969]
Publisher AIP Publishing
ISSN/ISBN 0021-9606 ; 1089-7690
edoc-URL http://edoc.unibas.ch/53255/
Full Text on edoc Available
Digital Object Identifier DOI 10.1063/1.3249969
ISI-Number 000271358400010
Document type (ISI) Article
 
   

MCSS v5.8 PRO. 0.346 sec, queries - 0.000 sec ©Universität Basel  |  Impressum   |    
24/04/2024