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Simulation Vault

   Codes (serial and parallel with inputs, build structures, scripts) etc...
  1. Van der Waals potentials for O, Si, C, H [iMacmzh]
  2. CNT 1 2 3
  3. Graphene
  4. SiO2 (quartz, amorphous), HfO2, CuO2 (magnetic)
  5. Si, Ge (MD OpenMP and mpi parallel)
  6. TB [sp3d5s*, sp3s*] (F90)
  7. EPM (Si and Ge parameters) (Matlab)
  8. DFT for an atom with any number of electrons (Matlab)
  9. Multiphase issues in QD (FEM and Matlab) -- due full functionality
  10. Band-offset
  11. Deformation potential
  12. Workfunction
  13. Phonon (separating phonon modes in binary alloys)
  14. Bands (high symmetry points)
  15. Electron dependent transport properties from DFT
  16. Lattice constant (Murnaghan EOS)
  17. Interface (SiO2-Gr, SiO2-CNT, AGNR-SiO2, ZGNR-SiO2)
  18. FCC lattice (with N number of atoms)
  19. Number of neighbors (with N number of atoms)
  20. Boltzmann transport equation for electron transport calculations (k-parallel)
  21. Green-Kubo