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Nanodcal Nanodsim RESCU


Algorithm features of nanodcal (ver 1.0)


  • Full self-consistent DFT;
  • Multiple zeta, optimized LCAO basis sets, pseudopotential, and their generations;
  • Full parallelization, distributed memory management;
  • Automatic spatial symmetry analysis to reduce k-sampling for two-probe devices;
  • Handle different electrode materials;
  • LDA, LSDA, and several GGA exchange-correlation potentials;
  • Several mixing schemes and their combination for better convergence;
  • Automatic selection of methods for self-energy calculation;
  • Collinear magnetic systems and devices;
  • 1d (wire), 2d (film) and 3d (bulk) two-probe modelling;
  • Harris functional calculations for quick results and large systems;
  • O(N) algorithm for NEGF calculation along transport direction;
  • Energy contour management for density matrix integration within NEGF;
  • API enabling users to add/replace/change potentials during SCF iteration;
  • API enabling users to add/replace/change many calculation methods;
  • API enabling users to input their own Hamiltonian for calculations;
  • API enabling users to integrate nanodcal to other software.