Software
list of software available under the DOE-Nano Project
Different pieces of software have been developed to solve different aspects of the
electronic structure of large nanosystems.
All the implemented methods are based on plane wave pseudopotential calculations.
The problems can be divided into two
parts, one is the construction of the Hamiltonian, another is the method
to solve the single particle
and many body wave functions based on the Hamiltonian. One can use
empirical pseudopotential or charge patching method to construct the Hamiltonian, and Escan or LCBB method to solve
the Hamiltonian. One can also do a direct self-consistent density functional calculations using PEtot. The
software that implement these different methods are provided
in the following links:
- PEtot (http://hpcrd.lbl.gov/~linwang/PEtot/PEtot.html)
- EPMĀ (under construction)
- Charge patching method (under construction)
- Pescan
- LCBB (under construction)