51. Parallel implementation of a pseudo-spectral calculation of molecular energy levels: Application to the water dimer (H O)
- Author
-
Alexandra Viel, Philip Eggert, Claude Leforestier, Institut für Physikalische und Theoretische Chemie, Freie Universität Berlin, Department of Chemistry [Berkeley], University of California [Berkeley], University of California-University of California, Laboratoire de structure et de dynamique des systèmes moléculaires et solides (LSDSMS), and Université Montpellier 2 - Sciences et Techniques (UM2)-Centre National de la Recherche Scientifique (CNRS)
- Subjects
Water dimer ,010304 chemical physics ,Iterative method ,General Physics and Astronomy ,Molecular orbital theory ,Geometry ,Molecular systems ,010402 general chemistry ,01 natural sciences ,Molecular physics ,0104 chemical sciences ,[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry ,symbols.namesake ,[PHYS.QPHY]Physics [physics]/Quantum Physics [quant-ph] ,Hardware and Architecture ,0103 physical sciences ,symbols ,Quantum dynamics ,Spectral method ,Hamiltonian (quantum mechanics) ,Wave function ,Mathematics - Abstract
Parallel implementation of an iterative determination of energy levels of large molecular systems is presented. The basic step consists in acting the Hamiltonian operator H on a wavefunction u , and is achieved by means of a Pseudo Spectral Split Hamiltonian scheme (Leforestier et al., J. Chem. Phys. 106 (1997) 8527). The potential term evaluation V . u , which corresponds by far to the most time consuming part in the sequential code, has been distributed over all the processors. Application to the water dimer (H 2 O) 2 Vibration–Rotation spectrum shows a very good parallel efficiency up to 64 processors.
- Published
- 2000