Determination of a Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Carbon Under Extreme Pressures and Temperatures-Reference-Cited by-同舟云学术

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

Published:2013-04-08 Issue:15 Volume:117 Page:7885-7894
ISSN:1932-7447
Container-title:The Journal of Physical Chemistry C
language:en
Short-container-title:J. Phys. Chem. C

Author:

Goldman Nir¹,Goverapet Srinivasan Sriram²,Hamel Sebastien¹,Fried Laurence E.¹,Gaus Michael³,Elstner Marcus⁴

Affiliation:

1. Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States

2. Department of Mechanical and Nuclear Engineering, Pennsylvania State University, State College, Pennsylvania

3. Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin, Madison, 1101 University Avenue, Madison, Wisconsin 53706, United States

4. Institute of Physical Chemistry, Karlsruhe Institute of Technology, Kaiserstrasse 12, 76131 Karlsruhe, Germany

Publisher

American Chemical Society (ACS)

Subject

Surfaces, Coatings and Films,Physical and Theoretical Chemistry,General Energy,Electronic, Optical and Magnetic Materials

Link

https://pubs.acs.org/doi/pdf/10.1021/jp312759j

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