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The ONETEP linear-scaling density functional theory program

Abstract:

We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the density matrix and the NGWFs are optimized with localization cons...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1063/5.0004445

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Institution:
University of Oxford
Division:
College Only
Sub department:
Materials
Oxford college:
St Edmund Hall
Role:
Author
ORCID:
0000-0001-9641-4643
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Role:
Author
ORCID:
0000-0002-1290-5494
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Role:
Author
ORCID:
0000-0001-5497-4482
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Role:
Author
ORCID:
0000-0002-8727-8333
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Engineering and Physical Sciences Research Council More from this funder
Publisher:
American Institute of Physics Publisher's website
Journal:
Journal of Chemical Physics Journal website
Volume:
152
Issue:
17
Article number:
174111
Publication date:
2020-05-06
Acceptance date:
2020-04-02
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
Pmid:
32384832
Language:
English
Keywords:
Pubs id:
1106338
Local pid:
pubs:1106338
Deposit date:
2021-09-07

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