Using Force-Matched Potentials To Improve the Accuracy of Density Functional Tight Binding for Reactive Conditions

Goldman, Nir; Fried, Laurence E.; Koziol, Lucas

doi:10.1021/acs.jctc.5b00742

Using Force-Matched Potentials To Improve the Accuracy of Density Functional Tight Binding for Reactive Conditions

Journal Article · Wed Sep 09 00:00:00 EDT 2015 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.5b00742· OSTI ID:1466944

Goldman, Nir ^[1]; Fried, Laurence E. ^[1]; Koziol, Lucas ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

We show that force matching can be used to determine accurate empirical repulsive energies for the density functional tight binding method (DFTB) for chemical reactivity in condensed phases. Our approach yields improved results over previous parametrizations for molten liquid carbon and a phenolic polymer under combustion conditions. The method that we present here allows for predictions of chemical properties over longer time periods than accessible via Kohn–Sham density functional theory while retaining its accuracy.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1466944

Report Number(s):: LLNL-JRNL--675158; 797912

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 10 Vol. 11; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited By (2)

Synthesis of functionalized nitrogen-containing polycyclic aromatic hydrocarbons and other prebiotic compounds in impacting glycine solutions Kroonblawd, Matthew P.; Lindsey, Rebecca K.; Goldman, Nir Chemical Science, Vol. 10, Issue 24 https://doi.org/10.1039/c9sc00155g	journal	January 2019
Transferable density functional tight binding for carbon, hydrogen, nitrogen, and oxygen: Application to shock compression Cawkwell, M. J.; Perriot, R. The Journal of Chemical Physics, Vol. 150, Issue 2 https://doi.org/10.1063/1.5063385	journal	January 2019

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