DocumentCode
2073389
Title
Parallel Computation of Surrogate Models for Potential Energy Surfaces
Author
Mokrauer, David ; Kelley, C.T. ; Bykhovski, Alexei
Author_Institution
Math. Dept., North Carolina State Univ., Raleigh, NC, USA
fYear
2010
fDate
10-12 Aug. 2010
Firstpage
1
Lastpage
4
Abstract
In this paper we describe a parallel algorithm for generating interpolatory approximations to molecular potential energy surfaces. We show how that algorithm can be applied to efficiently model a transition from a stable ground state, to an excited state, and finally to a different stable ground state.
Keywords
interpolation; parallel algorithms; potential energy surfaces; excited state; interpolatory approximations; molecular potential energy surfaces; parallel algorithm; stable ground state; surrogate models parallel computation; Computational modeling; Geometry; Optimization; Potential energy; Program processors; Stationary state; Surface treatment;
fLanguage
English
Publisher
ieee
Conference_Titel
Distributed Computing and Applications to Business Engineering and Science (DCABES), 2010 Ninth International Symposium on
Conference_Location
Hong Kong
Print_ISBN
978-1-4244-7539-1
Type
conf
DOI
10.1109/DCABES.2010.7
Filename
5572135
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