Bond order potential module for LAMMPS

Software · Tue Sep 11 00:00:00 EDT 2012

OSTI ID:1231547

pair_bop is a module for performing energy calculations using the Bond Order Potential (BOP) for use in the parallel molecular dynamics code LAMMPS. The bop pair style computes BOP based upon quantum mechanical incorporating both sigma and pi bondings. By analytically deriving the BOP pair bop from quantum mechanical theory its transferability to different phases can approach that of quantum mechanical methods. This potential is extremely effective at modeling 111-V and II-VI compounds such as GaAs and CdTe. This potential is similar to the original BOP developed by Pettifor and later updated by Murdock et al. and Ward et al.

• Short Name / Acronym: PAIR BOP; 002771MLTPL00
• Version: 00
• Programming Language(s): Medium: X; OS: No Requirements; Compatibility: Multiplatform
• Research Organization: Sandia National Laboratories (SNL), Albuquerque, NM, and Livermore, CA (United States)
• Sponsoring Organization: USDOE
• Contributing Organization: Donald K. Ward, Xiaowang Zhou, Bryan Wong, Jonathan Zimmerman, Patrick Doty
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 1231547
• Country of Origin: United States