Determination of a Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Carbon Under Extreme Pressures and Temperatures

Goldman, Nir; Goverapet Srinivasan, Sriram; Hamel, Sebastien; Fried, Laurence E.; Gaus, Michael; Elstner, Marcus

doi:10.1021/jp312759j

Determination of a Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Carbon Under Extreme Pressures and Temperatures

Journal Article · Wed Mar 20 00:00:00 EDT 2013 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/jp312759j· OSTI ID:1466147

Goldman, Nir ^[1]; Goverapet Srinivasan, Sriram ^[2]; Hamel, Sebastien ^[1]; Fried, Laurence E. ^[1]; Gaus, Michael ^[3]; Elstner, Marcus ^[4]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences Directorate
Pennsylvania State University, State College PA (United States). Department of Mechanical and Nuclear Engineering
Univ. of Wisconsin, Madison, WI (United States). Department of Chemistry and Theoretical Chemistry Institute
Karlsruhe Inst. of Technology (KIT) (Germany). Institute of Physical Chemistry

In this paper, we report here on development of a density functional tight binding (DFTB) simulation approach for carbon under extreme pressures and temperatures that includes an expanded basis set and an environmentally dependent repulsive energy. We find that including d-orbital interactions in the DFTB Hamiltonian improves determination of the electronic states at high pressure–temperature conditions, compared to standard DFTB implementations that utilize s- and p-orbitals only for carbon. We then determine a three-body repulsive energy through fitting to diamond, BC8, and simple cubic cold compression curve data, as well pressures from metallic liquid configurations from density functional theory (DFT) simulations. Our new model (DFTB-p3b) yields approximately 2 orders of magnitude increase in computational efficiency over standard DFT while retaining its accuracy for condensed phases of carbon under a wide range of conditions, including the metallic liquid phase at conditions up to 2000 GPa and 30 000 K. Finally, our results provide a straightforward method by which DFTB can be extended to studies of covalently bonded materials under extremely high pressures and temperatures such as the interiors of planets and other large celestial bodies.

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:: 1466147

Report Number(s):: LLNL-JRNL--608994; 709498

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 15 Vol. 117; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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