determine the electronic structure

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1

Dear Axel and Lammps-Users

i wonder can lammps determine the electronic structure of the system? for example free electron density in the system?

Thanks

2

Dear Axel and Lammps-Users
i wonder can lammps determine the electronic structure of the system?

​generally speaking, no. for the most part, LAMMPS does classical
potentials, the electronic structure has been integrated out in such models.
there are some packages that go beyond that, but for what you are asking,
you will likely need to use a real electronic structure code.

for example free electron density in the system?

​what is a "free electron density"?​

axel.