Empirical interatomic potentials for Silicon.
More...
|
| subroutine, public | eip_bazant (eip_env) |
| | Interface routine of Goedecker's Bazant EDIP to CP2K. More...
|
| |
| subroutine, public | eip_lenosky (eip_env) |
| | Interface routine of Goedecker's Lenosky force field to CP2K. More...
|
| |
Empirical interatomic potentials for Silicon.
- Note
- Stefan Goedecker's OpenMP implementation of Bazant's EDIP & Lenosky's empirical interatomic potentials for Silicon.
- History
- 03.2006 initial create [tdk]
- Author
- Thomas D. Kuehne (tkueh.nosp@m.ne@p.nosp@m.hys.c.nosp@m.hem..nosp@m.ethz..nosp@m.ch)
◆ eip_bazant()
| subroutine, public eip_silicon::eip_bazant |
( |
type(eip_environment_type), pointer |
eip_env | ) |
|
Interface routine of Goedecker's Bazant EDIP to CP2K.
- Parameters
-
- Literature
- http://www-math.mit.edu/~bazant/EDIP M.Z. Bazant & E. Kaxiras: Modeling of Covalent Bonding in Solids by Inversion of Cohesive Energy Curves; Phys. Rev. Lett. 77, 4370 (1996) M.Z. Bazant, E. Kaxiras and J.F. Justo: Environment-dependent interatomic potential for bulk silicon; Phys. Rev. B 56, 8542-8552 (1997) S. Goedecker: Optimization and parallelization of a force field for silicon using OpenMP; CPC 148, 1 (2002)
- History
- 03.2006 initial create [tdk]
- Author
- Thomas D. Kuehne (tkueh.nosp@m.ne@p.nosp@m.hys.c.nosp@m.hem..nosp@m.ethz..nosp@m.ch)
Definition at line 74 of file eip_silicon.F.
◆ eip_lenosky()
| subroutine, public eip_silicon::eip_lenosky |
( |
type(eip_environment_type), pointer |
eip_env | ) |
|
Interface routine of Goedecker's Lenosky force field to CP2K.
- Parameters
-
- Literature
- T. Lenosky, et. al.: Highly optimized empirical potential model of silicon; Modelling Simul. Sci. Eng., 8 (2000) S. Goedecker: Optimization and parallelization of a force field for silicon using OpenMP; CPC 148, 1 (2002)
- History
- 03.2006 initial create [tdk]
- Author
- Thomas D. Kuehne (tkueh.nosp@m.ne@p.nosp@m.hys.c.nosp@m.hem..nosp@m.ethz..nosp@m.ch)
Definition at line 240 of file eip_silicon.F.
1.9.1