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Gaussian polarizable-ion tight binding

Published:2016-10-14 Issue:14 Volume:145 Page:144103
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Boleininger Max¹^ORCID,Guilbert Anne AY¹,Horsfield Andrew P.²^ORCID

Affiliation:

1. Department of Physics and Thomas Young Centre, Imperial College London, South Kensington Campus, London SW7 2AZ, United Kingdom

2. Department of Materials and Thomas Young Centre, Imperial College London, South Kensington Campus, London SW7 2AZ, United Kingdom

Funder

Engineering and Physical Sciences Research Council (EPSRC)

Thomas Young Centre (TYC)

Air Force Office of Scientific Research (AFOSR)

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4964391

Reference51 articles.

1. Probing Proton Dynamics in Molecules on an Attosecond Time Scale

2. Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

3. Possible improvements to the self-consistent-charges density-functional tight-binding method within the second order

4. Generalized Gradient Approximation Made Simple

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1. Three-Center Tight-Binding Together with Multipolar Auxiliary Functions;Journal of Chemical Theory and Computation;2024-03-14

2. Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method;Journal of Chemical Theory and Computation;2023-10-27

3. Data-driven approach for benchmarking DFTB-approximate excited state methods;Physical Chemistry Chemical Physics;2023

4. QM/MM optimization with quantum coupling: Host–guest interactions in a pentacene-doped p-terphenyl crystal;The Journal of Chemical Physics;2022-01-28

5. Beyond two-center tight binding: Models for Mg and Zr;Physical Review Materials;2020-11-16

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