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

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:
 [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences Directorate, Materials Sciences Division
Publication Date:
Report Number(s):
LLNL-JRNL-663614
Journal ID: ISSN 0009-2614; 785017
Grant/Contract Number:
AC52-07NA27344
Type:
Accepted Manuscript
Journal Name:
Chemical Physics Letters
Additional Journal Information:
Journal Volume: 622; Journal Issue: C; Journal ID: ISSN 0009-2614
Publisher:
Elsevier
Research Org:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
OSTI Identifier:
1466957
Alternate Identifier(s):
OSTI ID: 1249647

Goldman, Nir. Multi-center semi-empirical quantum models for carbon under extreme thermodynamic conditions. United States: N. p., 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. doi:10.1016/j.cplett.2014.11.037.
Goldman, Nir. 2014. "Multi-center semi-empirical quantum models for carbon under extreme thermodynamic conditions". United States. doi: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 = {2014},
month = {12}
}