The ONETEP linear-scaling density functional theory program - Publication - Bridge of Knowledge

Search

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 (planewave) 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.

Citations

  • 1 2 3

    CrossRef

  • 0

    Web of Science

  • 1 2 2

    Scopus

Authors (36)

Keywords

Details

Category:
Articles
Type:
artykuły w czasopismach
Published in:
JOURNAL OF CHEMICAL PHYSICS no. 152, pages 174111 - 174111,
ISSN: 0021-9606
Language:
English
Publication year:
2020
Bibliographic description:
Prentice J., Aarons J., Womack J., Allen A., Andrinopoulos L., Anton L., Bell R., Bhandari A., Bramley G., Charlton R., Clements R., Cole D., Constantinescu G., Corsetti F., Dubois S., Duff K., Escartín J., Greco A., Hill Q., Lee L., Linscott E., O’regan D., Phipps M., Ratcliff L., Serrano Á., Tait E., Teobaldi G., Vitale V., Yeung N., Zuehlsdorff T., Dziedzic J., Haynes P., Hine N., Mostofi A., Payne M., Skylaris C.: The ONETEP linear-scaling density functional theory program// JOURNAL OF CHEMICAL PHYSICS -Vol. 152,iss. 17 (2020), s.174111-174111
DOI:
Digital Object Identifier (open in new tab) 10.1063/5.0004445
Verified by:
Gdańsk University of Technology

seen 207 times

Recommended for you

Meta Tags