Yukawa¶

Description¶

The yukawa_compute_force operator computes the screened Coulomb (Yukawa) pair potential:

\[ E(r) = \frac{A}{r}\, e^{-\kappa r} \quad \text{for} \quad r<r_c \]

Parameter	Units	Description
`A`	energy·distance	Prefactor \(A\)
`kappa`	1/distance	Screening length inverse \(\kappa\)
`rcut`	distance	Cutoff radius of the pair potential

YAML syntax¶

yukawa_compute_force:
  rcut: VALUE UNITS
  parameters: { A: VALUE UNITS , kappa: VALUE UNITS }

VALUE = Physical value of the intended parameter.
UNITS = Units of the provided value that will be passed to the conversion helper for internal units conversion.

Usage examples¶

Systems with a single atomic specy

# Default variant
yukawa_compute_force:
  parameters: { A: 2.43 eV*ang , kappa: 4.1 1/ang }
  rcut: 8.0 ang

# Symetric variant
yukawa_compute_force_symetric:
  parameters: { A: 2.43 eV*ang , kappa: 4.1 1/ang }
  rcut: 8.0 ang

Systems with multiple atomic species

yukawa_multi_force:
  rcut: 8.0 ang
  common_parameters: { A: 0.0 eV*ang , kappa: 1.0 1/ang }
  parameters:
    - { type_a: A , type_b: A , rcut: 8.0 ang , parameters: { A: 2.43 eV*ang , kappa: 4.1 1/ang } }
    - { type_a: A , type_b: B , rcut: 6.0 ang , parameters: { A: 1.20 eV*ang , kappa: 3.5 1/ang } }

Note

The rigid molecule variant (yukawa_rigidmol_force) is not available for this potential.