ncsl03

logo

 

Home

Program

Search Proceedings

Author Index

About NCSLI

Contact NCSLI

CD Tech Support

 

 

 

 

Session:

9D - Uncertainties Session International 

Date & Time:

Thursday August 10, 8:30 AM - 10:00 AM

Paper Title:

Uncertainty Associated with Virtual Measurements from Computational Quantum Chemistry Models  

 

 

Speaker:

Raghu Kacker, Mathematical Statistician  

CoAuthors:

Karl K. Irikura, Russell D. Johnson III 

Speaker Info

Company:

National Institute of Standards and Technology

Address:

Mail Stop 8910 , 100 Bureau Dr.
Gaithersburg, MD, 20899, United States

Phone:

301-975-2109

Email:

raghu.kacker@nist.gov 

 

 

Abstract:

By a virtual measurement we mean the output of a computational model as an alternative to a physical measurement which is determined from a laboratory experiment. As computational models improve, virtual measurements are being increasingly regarded on the same footing as physical measurements. Any measurement, whether physical or virtual, is incomplete without a quantitative and valid expression of its associated uncertainty. We discuss an approach for quantifying the uncertainty associated with a virtual measurement determined from a computational quantum chemistry model. The proposed approach is based on the Guide to the Expression of Uncertainty in Measurement (GUM) published by the International Organization for Standardization (ISO), and it uses the Computational Chemistry Comparison and Benchmark Database (CCCBDB) maintained by the U.S. National Institute of Standards and Technology (NIST). The proposed approach has generated great interest among physical chemists. 

 

 

 

 

NCSL International © 2006 All Rights Reserved
2995 Wilderness Place, Suite 107, Boulder, Colorado 80301-5404
Tel: (303) 440-3339 Fax: (303) 440-3384
info@ncsli.org

 

CD-ROM Produced by X-CD Technologies