[lammps-users] help on interaction of electron cloud and ion in solids

Dear all,

Is it possible to model electron cloud and ion in lammps? how to define interaction potential between electrons and metal ions? Any literature regarding this?

thanks in advance

with regards,
Angela.

Dear all,

dear angela,

Is it possible to model electron cloud and ion in lammps? how to define
interaction potential between electrons and metal ions? Any literature

this is all defined in quantum mechanics. have you read about it?
the first literature i would recommend to look at would be jorge
kohanoff's excellent book

http://www.amazon.com/Electronic-Structure-Calculations-Solids-Molecules/dp/0521815916/ref=sr_1_1?ie=UTF8&qid=1290102344&sr=8-1

i would also say, that you are looking at the wrong software.

you need to look at packages like quantum espresso,
siesta, cpmd, vasp, and many others like it.

axel.

Dear Angela, there are several two-temperature models in lammps which are capable of simulating electron interactions with a lattice. However, they induce various approximations in the physics to represent the electrons as a continuum which exerts a certain force on the atoms. You would need to decide if they have sufficient fidelity to accurately simulate your system of interest. You can find more information under the ttm and atc fixes.
best,
Jeremy