search

deepmodeling / deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics
https://docs.deepmodeling.com/projects/deepmd/
GNU Lesser General Public License v3.0
1.45k stars 499 forks source link

[Feature Request] Electric field #1210

Open lengthlee opened 2 years ago

lengthlee commented 2 years ago

Dear DeepMD developers, I just wonder if you are planning to include electric field into DP so that one can apply an external electric field in a LAMMPS simulation using deep potentials.

Thanks, Lesheng

njzjz commented 2 years ago

LAMMPS does support hybrid potentials so I don't think DP needs to support it. See https://docs.lammps.org/pair_hybrid.html for details.

salinelake commented 2 years ago

LAMMPS does support hybrid potentials so I don't think DP needs to support it. See https://docs.lammps.org/pair_hybrid.html for details.

The potential energy has non-linear dependence on homogenous finite electric field outside perturbation region. See journals.aps.org/prl/abstract/10.1103/PhysRevLett.89.117602. Such SCF routine has been implemented in Quantum Espresso. Thus in principle, Deep Potential & Dipole model should include the electric field in the descriptor for ab initio data obtained under different electric field strength.