Analysis of the divide-and-conquer method for electronic structure calculations

dc.contributor.author

Chen, J

dc.contributor.author

Lu, J

dc.date.accessioned

2017-04-26T17:44:21Z

dc.date.available

2017-04-26T17:44:21Z

dc.date.issued

2017-04-26

dc.description.abstract

We study the accuracy of the divide-and-conquer method for electronic structure calculations. The analysis is conducted for a prototypical subdomain problem in the method. We prove that the pointwise difference between electron densities of the global system and the subsystem decays exponentially as a function of the distance away from the boundary of the subsystem, under the gap assumption of both the global system and the subsystem. We show that gap assumption is crucial for the accuracy of the divide-and-conquer method by numerical examples. In particular, we show examples with the loss of accuracy when the gap assumption of the subsystem is invalid.

dc.identifier

http://arxiv.org/abs/1411.0066v3

dc.identifier.uri

https://hdl.handle.net/10161/14104

dc.publisher

American Mathematical Society (AMS)

dc.subject

math.NA

dc.subject

math.NA

dc.title

Analysis of the divide-and-conquer method for electronic structure calculations

dc.type

Journal article

duke.contributor.orcid

Lu, J|0000-0001-6255-5165

pubs.author-url

http://arxiv.org/abs/1411.0066v3

pubs.organisational-group

Chemistry

pubs.organisational-group

Duke

pubs.organisational-group

Mathematics

pubs.organisational-group

Physics

pubs.organisational-group

Trinity College of Arts & Sciences

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