eip_silicon Module Reference

Empirical interatomic potentials for Silicon. More...

Functions/Subroutines
subroutine, public	eip_bazant (eip_env)
	Interface routine of Goedecker's Bazant EDIP to CP2K.
subroutine, public	eip_lenosky (eip_env)
	Interface routine of Goedecker's Lenosky force field to CP2K.
subroutine, public	eip_stillinger_weber (eip_env)
	Interface routine of the Stillinger-Weber force field to CP2K.
subroutine, public	eip_tersoff (eip_env)
	Interface routine of the Tersoff force field to CP2K.

Detailed Description

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@c.nosp@m.p2k.o.nosp@m.rg)

Function/Subroutine Documentation

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

eip_env

...

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@c.nosp@m.p2k.o.nosp@m.rg)

Definition at line 74 of file eip_silicon.F.

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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

eip_env

...

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@c.nosp@m.p2k.o.nosp@m.rg)

Definition at line 240 of file eip_silicon.F.

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eip_stillinger_weber()

subroutine, public eip_silicon::eip_stillinger_weber

(

type(eip_environment_type), pointer

eip_env

)

Interface routine of the Stillinger-Weber force field to CP2K.

Parameters

eip_env

...

Literature

F.H. Stillinger and T.A. Weber: Computer simulation of local order in condensed phases of silicon; Phys. Rev. B 31, 5262 (1985)

History

04.2026 added [Thomas D. Kuehne, tkueh.nosp@m.ne@c.nosp@m.p2k.o.nosp@m.rg]

Definition at line 404 of file eip_silicon.F.

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eip_tersoff()

subroutine, public eip_silicon::eip_tersoff

(

type(eip_environment_type), pointer

eip_env

)

Interface routine of the Tersoff force field to CP2K.

Parameters

eip_env

...

Literature

J. Tersoff: New empirical approach for the structure and energy of covalent systems; Phys. Rev. Lett. 61, 2879 (1988) J. Tersoff: Modeling solid-state chemistry: Interatomic potentials for multicomponent systems; Phys. Rev. B 39, 5566 (1989)

History

04.2026 added [Thomas D. Kuehne, tkueh.nosp@m.ne@c.nosp@m.p2k.o.nosp@m.rg]

Definition at line 566 of file eip_silicon.F.

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