Hi,
Is it possible to calculate energy of an isolated neutral atom in
LAMMPS? Using DFT it is possible. But when I tried with LAMMPS it is
giving a zero value. But the interaction energy with its periodic images
should be there.
Regards.
Prithwish
Hi,
Is it possible to calculate energy of an isolated neutral atom in
LAMMPS? Using DFT it is possible. But when I tried with LAMMPS it is
the energy of an _isolated_ atom in DFT is the energy
between the charge of the core and the electrons.
in classical MD, the electrons are integrated out, thus
this energy contribution does not exist.
giving a zero value. But the interaction energy with its periodic images
should be there.
an _isolated_ atom has no periodic images.
a _single_ atom in a periodic box only has interactions
with its periodic images if the cutoff is large enough or
the box small enough so they "see" each other.
axel.