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research article

The ONETEP linear-scaling density functional theory program

Prentice, Joseph C. A.
•
Aarons, Jolyon
•
Womack, James C.
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May 7, 2020
Journal Of Chemical Physics

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 constraints. By taking advantage of localization, onetep is able to perform calculations including thousands of atoms with computational effort, which scales linearly with the number or atoms. The code has a large and diverse range of capabilities, explored in this paper, including different boundary conditions, various exchange-correlation functionals (with and without exact exchange), finite electronic temperature methods for metallic systems, methods for strongly correlated systems, molecular dynamics, vibrational calculations, time-dependent DFT, electronic transport, core loss spectroscopy, implicit solvation, quantum mechanical (QM)/molecular mechanical and QM-in-QM embedding, density of states calculations, distributed multipole analysis, and methods for partitioning charges and interactions between fragments. Calculations with onetep provide unique insights into large and complex systems that require an accurate atomic-level description, ranging from biomolecular to chemical, to materials, and to physical problems, as we show with a small selection of illustrative examples. onetep has always aimed to be at the cutting edge of method and software developments, and it serves as a platform for developing new methods of electronic structure simulation. We therefore conclude by describing some of the challenges and directions for its future developments and applications.

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Type
research article
DOI
10.1063/5.0004445
Web of Science ID

WOS:000533622800003

Author(s)
Prentice, Joseph C. A.
Aarons, Jolyon
Womack, James C.
Allen, Alice E. A.
Andrinopoulos, Lampros
Anton, Lucian
Bell, Robert A.
Bhandari, Arihant
Bramley, Gabriel A.
Charlton, Robert J.
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Date Issued

2020-05-07

Publisher

AMER INST PHYSICS

Published in
Journal Of Chemical Physics
Volume

152

Issue

17

Article Number

174111

Subjects

Chemistry, Physical

•

Physics, Atomic, Molecular & Chemical

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Chemistry

•

Physics

•

initio molecular-dynamics

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total-energy calculations

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electronic-structure calculations

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distributed multipole analysis

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generalized gradient approximation

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exchange-correlation functionals

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strongly correlated systems

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solvation free-energies

•

protein-ligand binding

•

ab-initio

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
June 4, 2020
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/169115
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