Three dimensional atom–diatom quantum reactive scattering calculations using absorbing potential: speed up of the propagation scheme

2008 ◽  
Vol 10 (33) ◽  
pp. 5045 ◽  
Author(s):  
T. Stoecklin
Keyword(s):  
Three Dimensional ◽  
Reactive Scattering ◽  
Speed Up ◽  
Quantum Reactive Scattering

QUANTUM REACTIVE SCATTERING USING THE S-MATRIX KOHN VARIATIONAL METHOD

1992 ◽  
Vol 03 (06) ◽  
pp. 1351-1364
Author(s):  
JOHN Z.H. ZHANG
Keyword(s):  
Variational Method ◽  
Three Dimensional ◽  
Short Review ◽  
The Body ◽  
Reactive Scattering ◽  
Numerical Techniques ◽  
Numerical Application ◽  
S Matrix ◽  
Distorted Waves ◽  
Quantum Reactive Scattering

This paper intends to give a short review on the recent progress and application of the S-matrix Kohn variational method to quantum reactive scattering in gas phase. The basic formalisms of the S-matrix Kohn method are reviewed and several numerical techniques that improve the efficiency of the Kohn method are described in the review. These include the body-fixed representation, quasi-adiabatic basis contraction method, and the use of distorted waves in numerical application. The efficacy of these numerical techniques are illustrated by numerical results obtained by using the latest version of the S-matrix Kohn variational method for three-dimensional F+H2 and F+D2 reactions.

Precorrected-FFT Accelerated Singular Boundary Method for Large-Scale Three-Dimensional Potential Problems

2017 ◽  
Vol 22 (2) ◽  
pp. 460-472 ◽  
Author(s):  
Weiwei Li ◽  
Wen Chen ◽  
Zhuojia Fu
Keyword(s):  
Computational Complexity ◽  
Large Scale ◽  
Three Dimensional ◽  
Iteration Step ◽  
Singular Boundary ◽  
Matrix Vector Multiplication ◽  
Boundary Method ◽  
Potential Problems ◽  
Speed Up ◽  
Singular Boundary Method

AbstractThis study makes the first attempt to accelerate the singular boundary method (SBM) by the precorrected-FFT (PFFT) for large-scale three-dimensional potential problems. The SBM with the GMRES solver requires computational complexity, where N is the number of the unknowns. To speed up the SBM, the PFFT is employed to accelerate the SBM matrix-vector multiplication at each iteration step of the GMRES. Consequently, the computational complexity can be reduced to . Several numerical examples are presented to validate the developed PFFT accelerated SBM (PFFT-SBM) scheme, and the results are compared with those of the SBM without the PFFT and the analytical solutions. It is clearly found that the present PFFT-SBM is very efficient and suitable for 3D large-scale potential problems.

Sign in / Sign up

Export Citation Format

Share Document