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Nanodcal Nanodsim RESCU

NanoAcademic develops state-of-the-art modeling software for analyzing quantum transport properties of nanostructures and nanomaterials.


Nanodcal is an LCAO implementation of density functional theory (DFT) within the Keldysh nonequilibrium Green’s function formalism (NEGF). It is a general purpose tool for ab initio modeling of nonlinear and non-equilibrium quantum transport. A free license is available that allows nanodcal to run on multicore single CPU. For more efficient work, parallel license is available. Here is an example of nanodcal calculation.
Nanobase is an atomic code for generating norm conserving nonlocal pseudopotentials and pseudo-atomic orbitals for use in nanodcal.
Nanodsim is a TB-LMTO implementation of the NEGF-DFT method for device modeling. Different from nanodcal, nanodsim is specially designed for calculating solid state devices with large number of atoms (routinely thousands), and for structures having random atomic scale defects and impurities. It implements the semi-local exchange that can correctly determine band gaps and  dispersions for many important semiconductors. Here is an example of nanodsim calculation.


Nanobuild is a graphics tool for building two-probe atomic structures. This tool is useful in association with the NEGF-DFT methods.


RESCU - Real space Electronic Structure CalcUlator - is a powerful MATLAB-based Kohn-Sham density functional theory (KS-DFT) solver. It can predict the electronic structure and derived properties of bulk materials, material surfaces and molecules.