Document Detail


Efficient and accurate solver of the three-dimensional screened and unscreened Poisson's equation with generic boundary conditions.
MedLine Citation:
PMID:  23039586     Owner:  NLM     Status:  In-Data-Review    
Abstract/OtherAbstract:
We present an explicit solver of the three-dimensional screened and unscreened Poisson's equation, which combines accuracy, computational efficiency, and versatility. The solver, based on a mixed plane-wave/interpolating scaling function representation, can deal with any kind of periodicity (along one, two, or three spatial axes) as well as with fully isolated boundary conditions. It can seamlessly accommodate a finite screening length, non-orthorhombic lattices, and charged systems. This approach is particularly advantageous because convergence is attained by simply refining the real space grid, namely without any adjustable parameter. At the same time, the numerical method features O(NlogN) scaling of the computational cost (N being the number of grid points) very much like plane-wave methods. The methodology, validated on model systems, is tailored for leading-edge computer simulations of materials (including ab initio electronic structure computations), but it might as well be beneficial for other research domains.
Authors:
Alessandro Cerioni; Luigi Genovese; Alessandro Mirone; Vicente Armando Sole
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  137     ISSN:  1089-7690     ISO Abbreviation:  J Chem Phys     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-08     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  134108     Citation Subset:  IM    
Affiliation:
European Synchrotron Radiation Facility, 6 rue Horowitz, BP 220, 38043 Grenoble Cedex 9, France.
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