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Hierarchical bounding structures for efficient virial computations: Towards a realistic molecular description of cholesterics

Abstract:

We detail the application of bounding volume hierarchies to accelerate second-virial evaluations for arbitrary complex particles interacting through hard and soft finite-range potentials. This procedure, based on the construction of neighbour lists through the combined use of recursive atom-decomposition techniques and binary overlap search schemes, is shown to scale sub-logarithmically with particle resolution in the case of molecular systems with high aspect ratios. Its implementation withi...

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

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Publisher copy:
10.1063/1.5002666

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More by this author
Institution:
University of Oxford
Division:
MPLS Division
Department:
Chemistry; Physical & Theoretical Chem
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS Division
Department:
Chemistry; Physical & Theoretical Chem
Oxford college:
Queens College
Role:
Author
ORCID:
0000-0002-2226-9524
Publisher:
AIP Publishing Publisher's website
Journal:
Journal of Chemical Physics Journal website
Volume:
147
Issue:
22
Pages:
1-13
Publication date:
2017-12-12
Acceptance date:
2017-11-27
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
Pubs id:
pubs:725036
URN:
uri:4e314e9d-d34f-48d7-aee0-b8aa59d834f3
UUID:
uuid:4e314e9d-d34f-48d7-aee0-b8aa59d834f3
Local pid:
pubs:725036
Paper number:
22
Keywords:

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