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