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
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;
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
DOI :
10.1109/DCABES.2010.7
