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ONETEP + TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory

  • Published:2020-05-20 Issue:8 Volume:16 Page:4899-4911
  • ISSN:1549-9618
  • Container-title:Journal of Chemical Theory and Computation
  • language:en
  • Short-container-title:J. Chem. Theory Comput.

Author:

Linscott Edward B.1ORCID,Cole Daniel J.2ORCID,Hine Nicholas D. M.3ORCID,Payne Michael C.4,Weber Cédric5ORCID

Affiliation:

1. Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland

2. School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1 7RU, United Kingdom

3. Department of Physics, University of Warwick, Coventry CV4 7AL, United Kingdom

4. Theory of Condensed Matter, Cavendish Laboratory, University of Cambridge, 19 JJ Thomson Avenue, Cambridge CB3 0HE, United Kingdom

5. Theory and Simulation of Condensed Matter, King’s College London, The Strand, London WC2R 2LS, United Kingdom

Funder

Research Councils UK

Higher Education Funding Council for England

Rutherford Foundation Trust

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

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1. Many-Body Study of Iron(III)-Bound Human Serum Transferrin;The Journal of Physical Chemistry Letters;2022-05-12

2. Superlight pairs in face-centred-cubic extended Hubbard models with strong Coulomb repulsion;Journal of Physics: Condensed Matter;2022-01-19

3. Recent progress and application of computational chemistry to understand inorganic photochemistry;Reference Module in Chemistry, Molecular Sciences and Chemical Engineering;2021
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