Multi-center semi-empirical quantum models for carbon under extreme thermodynamic conditions
Abstract
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.
- Authors:
-
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences Directorate, Materials Sciences Division
- Publication Date:
- Research Org.:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1466957
- Alternate Identifier(s):
- OSTI ID: 1249647
- Report Number(s):
- LLNL-JRNL-663614
Journal ID: ISSN 0009-2614; 785017
- Grant/Contract Number:
- AC52-07NA27344
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Chemical Physics Letters
- Additional Journal Information:
- Journal Volume: 622; Journal Issue: C; Journal ID: ISSN 0009-2614
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Citation Formats
Goldman, Nir. Multi-center semi-empirical quantum models for carbon under extreme thermodynamic conditions. United States: N. p., 2014.
Web. doi:10.1016/j.cplett.2014.11.037.
Goldman, Nir. Multi-center semi-empirical quantum models for carbon under extreme thermodynamic conditions. United States. https://doi.org/10.1016/j.cplett.2014.11.037
Goldman, Nir. Wed .
"Multi-center semi-empirical quantum models for carbon under extreme thermodynamic conditions". United States. https://doi.org/10.1016/j.cplett.2014.11.037. https://www.osti.gov/servlets/purl/1466957.
@article{osti_1466957,
title = {Multi-center semi-empirical quantum models for carbon under extreme thermodynamic conditions},
author = {Goldman, Nir},
abstractNote = {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.},
doi = {10.1016/j.cplett.2014.11.037},
journal = {Chemical Physics Letters},
number = C,
volume = 622,
place = {United States},
year = {Wed Dec 03 00:00:00 EST 2014},
month = {Wed Dec 03 00:00:00 EST 2014}
}
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