Literature DB >> 26078048

Discrete variable representation of the Smoluchowski equation using a sinc basis set.

Andrea Piserchia1, Vincenzo Barone.   

Abstract

We present a new general framework for solving the monodimensional Smoluchowski equation using a discrete variable representation (DVR) based on the so called sinc basis set. The reliability of our implementation is assessed by comparing the convergence of diffusive operator eigenvalues calculated using our method and using a simple finite difference scheme for some model diffusive problems. The results here presented open encouraging possibilities for dealing with more complicated systems, where additional coordinate dependent terms in the equation or multidimensional treatments are needed and traditional methods often become unfeasible.

Year:  2015        PMID: 26078048     DOI: 10.1039/c5cp02060c

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN: 1463-9076            Impact factor:   3.676


  2 in total

1.  General Approach to Coupled Reactive Smoluchowski Equations: Integration and Application of Discrete Variable Representation and Generalized Coordinate Methods to Diffusive Problems.

Authors:  Andrea Piserchia; Shiladitya Banerjee; Vincenzo Barone
Journal:  J Chem Theory Comput       Date:  2017-11-13       Impact factor: 6.006

2.  Toward a General Yet Effective Computational Approach for Diffusive Problems: Variable Diffusion Tensor and DVR Solution of the Smoluchowski Equation along a General One-Dimensional Coordinate.

Authors:  Andrea Piserchia; Vincenzo Barone
Journal:  J Chem Theory Comput       Date:  2016-07-25       Impact factor: 6.006

  2 in total

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