skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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:
 [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences Directorate, Materials Sciences Division
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (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:
Journal Article: 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. doi:10.1016/j.cplett.2014.11.037.
Goldman, Nir. Wed . "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 = {Wed Dec 03 00:00:00 EST 2014},
month = {Wed Dec 03 00:00:00 EST 2014}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 4 works
Citation information provided by
Web of Science

Save / Share: