GULP中的势函数模型Potential Models

The following potentials are currently available in GULP:


  • 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 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 torsional (standard and Ryckaert-Bellemans)
  • ESFF torsional
  • UFF4
  • Inversion potential
  • Angle-angle cross potential
  • UFF out of plane


  • Cross out of plan


  • 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:

标签: 势函数


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