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Nanodcal Nanodsim RESCU


Nanobase is an atomic code that generates norm conserving nonlocal pseudopotential and associated pseudo-atomic orbitals. These orbitals serve as LCAO basis functions used by nanodcal. Nanobase self-consistently solves an all-electron atom by Dirac equation for both the core and valence orbitals. Pseudopotential and pseudo-atomic orbital are then generated following standard procedure well documented in the literature. NanoAcademic has provided a database of pseudopotential and basis functions in the nanodcal package generated by nanobase. Some technical details about nanobase can be found here.


LCAO basis set is cut off at some angular momentum (s, p, d, f…), giving rise to a finite basis set. Finiteness of basis contributes to a degree of systematic error when used in DFT calculations. This problem can be controlled by optimizing basis functions against accurate results obtained by large basis methods. The optimization is carried out by nanodcal in combination with nanobase. The database contained in  the nanodcal package has been tested as indicated there. Nevertheless, electronic and transport properties of nanoelectronic systems can be sensitive to specific chemical environment which may not be in our test bed. It is therefore highly recommended that users check basis functions before production run. This is made convinient by nanobase: users have the option of generating basis functions and pseudopotentials according to specific research problems.