scholarly journals Erratum: “A comparative study of the Si+O2→SiO+O reaction dynamics from quasiclassical trajectory and statistical based methods” [J. Chem. Phys. 128, 174307 (2008)]

2009 ◽  
Vol 130 (4) ◽  
pp. 049901 ◽  
Author(s):  
Fabrice Dayou ◽  
Pascal Larrégaray ◽  
Laurent Bonnet ◽  
Jean-Claude Rayez ◽  
Pedro Nilo Arenas ◽  
...  
Keyword(s):  
Comparative Study ◽  
Reaction Dynamics ◽  
Chem Phys

scholarly journals A comparative study of the Si+O2→SiO+O reaction dynamics from quasiclassical trajectory and statistical based methods

2008 ◽  
Vol 128 (17) ◽  
pp. 174307 ◽  
Author(s):  
Fabrice Dayou ◽  
Pascal Larrégaray ◽  
Laurent Bonnet ◽  
Jean-Claude Rayez ◽  
Pedro Nilo Arenas ◽  
...  
Keyword(s):  
Comparative Study ◽  
Reaction Dynamics

A COMPARATIVE STUDY OF ITERATIVE CHEBYSHEV AND LANCZOS IMPLEMENTATIONS OF THE BOUNDARY INHOMOGENEITY METHOD FOR QUANTUM SCATTERING

2003 ◽  
Vol 02 (04) ◽  
pp. 563-571 ◽  
Author(s):  
HONG ZHANG ◽  
SEAN C. SMITH
Keyword(s):  
Linear System ◽  
Comparative Study ◽  
Iterative Methods ◽  
Chem Phys ◽  
Quantum Scattering ◽  
Lanczos Algorithm ◽  
Artificial Boundary ◽  
Convergence Behavior ◽  
Chebyshev Algorithm ◽  
Made In

We have recently developed a scaleable Artificial Boundary Inhomogeneity (ABI) method [Chem. Phys. Lett.366, 390–397 (2002)] based on the utilization of the Lanczos algorithm, and in this work explore an alternative iterative implementation based on the Chebyshev algorithm. Detailed comparisons between the two iterative methods have been made in terms of efficiency as well as convergence behavior. The Lanczos subspace ABI method was also further improved by the use of a simpler three-term backward recursion algorithm to solve the subspace linear system. The two different iterative methods are tested on the model collinear H+H 2 reactive state-to-state scattering.

scholarly journals Correction: A critical comparison of neural network potentials for molecular reaction dynamics with exact permutation symmetry

2020 ◽  
Vol 22 (47) ◽  
pp. 27914-27915
Author(s):  
Jun Li ◽  
Kaisheng Song ◽  
Jörg Behler
Keyword(s):  
Neural Network ◽  
Reaction Dynamics ◽  
Chem Phys ◽  
Permutation Symmetry ◽  
Critical Comparison ◽  
Molecular Reaction ◽  
Phys Chem Chem Phys

Correction for ‘A critical comparison of neural network potentials for molecular reaction dynamics with exact permutation symmetry’ by Jun Li et al., Phys. Chem. Chem. Phys., 2019, 21, 9672–9682, DOI: 10.1039/C8CP06919K.

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