Nanodcal is a general large-scale computational software that is based on the Keldysh nonequilibrium Green’s function formalism with the LCAO implementation of density functional theory (NEGF-DFT) method for computing and simulating quantum transport in materials and devices.

In conjunction with Device Studio, a GUI platform, they can be used for building models, setting parameters and analyzing results. Nanodcal has the capabilities to calculate, solve or analyze electron transmission spectrums under zero or finite bias; transmission coefficient and bias at any given energies; momentum resolved electron transmission spectrum that is perpendicular to the transport direction; spin-resolved transmission spectrum; scattering matrices and the eigenstates; conductance, resistance and magnetoresistance; I-V characteristic, spin-polarized current, scattering states and wave functions in real space; scattering states and wave functions in atomic orbitals space, non-equilibrium Green’s functions; Hamiltonian and overlap matrices. By obtaining  a perpetual usage permission, user can use any number of computer nodes, cores and jobs as they desire to.

Some of the applications of Nanodcal can be found in the gallery. When combined with OpticCal, it is possible to obtain the optical properties of the system.


Some of the selected publications using Nanodcal

  •  Oliver, D. J. et al. Conductivity of an atomically defined metallic interface. Proc. Natl. Acad. Sci. 109, 19097–19102 (2012).
  •  Li, Z. et al. Towards graphyne molecular electronics. Nat. Commun. 6, 6321 (2015).
  •  Chen, C. J., Smeu, M. & Ratner, M. A. Modeling ion sensing in molecular electronics. J. Chem. Phys. 140, (2014).
  • Hsu, C. H. et al. Spin-polarized transport through single manganese phthalocyanine molecules on a Co nanoisland. J. Phys. Chem. C 119, 3374–3378 (2015).


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