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Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code

Abstract:

Nowadays, the efficient exploitation of high-performance computing resources is crucial to extend the applicability of first-principles theoretical methods to the description of large, progressively more realistic molecular and condensed matter systems. This can be achieved only by devising effective parallelization strategies for the most time-consuming steps of a calculation, which requires some effort given the usual complexity of quantum-mechanical algorithms, particularly so if paralleli...

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Publication status:
Published
Peer review status:
Peer reviewed
Version:
Accepted manuscript

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Publisher copy:
10.1021/acs.jctc.7b00687

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Department:
Oxford, MPLS, Oxford e-Research Centre
Orlando, R More by this author
Publisher:
American Chemical Society Publisher's website
Journal:
Journal of Chemical Theory and Computation Journal website
Volume:
13
Issue:
10
Pages:
5019–5027
Publication date:
2017-09-05
Acceptance date:
2017-09-05
DOI:
EISSN:
1549-9626
ISSN:
1549-9618
Pubs id:
pubs:730623
URN:
uri:6ed44db6-e350-49e0-a6a0-fe8df467a216
UUID:
uuid:6ed44db6-e350-49e0-a6a0-fe8df467a216
Local pid:
pubs:730623

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