GULP中的势函数模型Potential Models
The following potentials are currently available in GULP:
Two-body
- Buckingham
- Buckingham four range
- Lennard-Jones (either in A and B or epsilon and sigma form)
- Morse (with and without coulomb offset)
- Harmonic (with and without coulomb offset)
- Spring (for core-shell interactions)
- Coulomb (pure coulomb offset)
- General (Aexp(-r/rho)/r**m -C/r**n)
- Splined potentials (rational function or cubic)
- Covalent-exponential
- Rydberg
- Inverse Gaussian
- Coulomb x erfc
- Stillinger-Weber two-body with cutoff smoothing
- Breathing shell potential (harmonic)
- Breathing shell potential (exponential)
- Qtaper
- Fermi-Dirac
- Squared harmonic
- Tsuneyuki
- Charge over distance squared
- Mei-Davenport two body
- Repulsive erfc
- Short-range glue
- Force constant model
Three-body
- Three-body harmonic (with or without exponential decay)
- Axilrod-Teller three-body potential
- Exponentially decaying three-body term
- Stillinger-Weber three-body with cutoff smoothing
- Urey-Bradley three-body potential
- Murrell-Mottram potential
- Bond-bond cross term three-body potential
- Cosine harmonic
- Bond-angle cross term
- Linear-threebody
- Hydrogen bond potential
- Equatorial
- UFF3
Four-body
- Four-body torsional (standard and Ryckaert-Bellemans)
- ESFF torsional
- UFF4
- Inversion potential
- Angle-angle cross potential
- UFF out of plane
Six-body
- Cross out of plan
Many-body
- Embedded Atom Method - Sutton-Chen and other forms
- Tersoff potential
- REBO model of Brenner and co-workers (2003 version)
- ReaxFF model of van Duin and co-workers
- EDIP model for carbon of Nigel Marks
Other points to note relating to potential models in GULP
- multiple potentials can act over the same range
- C6 terms can be converged using lattice summation methods
- the cell multipole method can be used for cluster electrostatics
- combination rules are available for Lennard-Jones parameters
- molecules can be automatically created and optionally Coulomb subtracted
- potentials can inter- or intra-molecular or molecular mechanics
- potentials can be tapered smoothly to zero
Refer to: https://nanochemistry.curtin.edu.au/gulp/models.cfm
