Multi-center semi-empirical quantum models for carbon under extreme thermodynamic conditions

Goldman, Nir

doi:10.1016/j.cplett.2014.11.037

Title: Multi-center semi-empirical quantum models for carbon under extreme thermodynamic conditions

Journal Article · Wed Dec 03 00:00:00 EST 2014 · Chemical Physics Letters

DOI:https://doi.org/10.1016/j.cplett.2014.11.037· OSTI ID:1466957

Goldman, Nir ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences Directorate, Materials Sciences Division

We report on the development of many-body density functional tight binding (DFTB) models for carbon, which include either explicit or implicit calculation of multi-center terms in the Hamiltonian. Here, we show that all of our methods yield accurate eigenstates and eigenfunctions for both ambient diamond and transitions to molten, metallic states. We then determine a three-body repulsive energy to compute accurate equation of state and structural properties for carbon under these conditions. Our results indicate a straightforward approach by which many-body effects can be included in DFTB, thus extending the method to a wide variety of systems and thermodynamic conditions.

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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:: 1466957

Alternate ID(s):: OSTI ID: 1249647

Report Number(s):: LLNL-JRNL-663614; 785017

Journal Information:: Chemical Physics Letters, Vol. 622, Issue C; ISSN 0009-2614

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 14 works

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