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Title: Performance Analysis of Two Quantum Reaction Dynamics Codes: Time-Dependent and Time-Independent Strategies
Author: Gamallo Belmonte, Pablo
González Pérez, Miguel
Huarte Larrañaga, Fermín
Keywords: Simulació per ordinador
Teoria quàntica
Reaccions químiques
Àlgebra lineal
Mecànica ondulatòria
Computer simulation
Quantum theory
Chemical reactions
Linear algebra
Wave mechanics
Issue Date: 14-Oct-2013
Publisher: Elsevier
Abstract: The computer simulation of reaction dynamics has nowadays reached a remarkable degree of accuracy. Triatomic elementary reactions are rigorously studied with great detail on a straightforward basis using a considerable variety of Quantum Dynamics computational tools available to the scientific community. In our contribution we compare the performance of two quantum scattering codes in the computation of reaction cross sections of a triatomic benchmark reaction such as the gas phase reaction Ne + H2+ %12. NeH<sup>+</sup>+ H. The computational codes are selected as representative of time-dependent (Real Wave Packet [ ]) and time-independent (ABC [ ]) methodologies. The main conclusion to be drawn from our study is that both strategies are, to a great extent, not competing but rather complementary. While time-dependent calculations advantages with respect to the energy range that can be covered in a single simulation, time-independent approaches offer much more detailed information from each single energy calculation. Further details such as the calculation of reactivity at very low collision energies or the computational effort related to account for the Coriolis couplings are analyzed in this paper.
Note: Versió postprint del document publicat a:
It is part of: Procedia Computer Science, 2013, vol. 18, p. 835-844
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ISSN: 1877-0509
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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