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Linear scaling algorithm for the coordinate transformation problem of molecular geometry optimization

Authors: Károly Németh; Olivier Coulaud; Gérald Monard; János G. Ángyán;

Linear scaling algorithm for the coordinate transformation problem of molecular geometry optimization

Abstract

This article presents a new algorithm to solve the coordinate transformation problem of molecular geometry optimization. The algorithm is very fast and its CPU time consumption scales linearly with the system size. It makes use of the locality of internal coordinates by efficient sparse matrix techniques. The new algorithm drastically reduces the time needed for coordinate transformations as demonstrated by test calculations on polyalanine and carbone nanotube systems: for a 2000 atom system it requires just seven seconds, instead of the hours consumed by traditional schemes.

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    influence
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Powered by OpenAIRE graph
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
28
Average
Top 10%
Top 10%
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