Amritanshu Palaria

Nano-material tools/ codes on nanoHUB

Nano-material tools/ codes on nanoHUB Amritanshu Palaria, Alejandro Strachan, Gerhard Klimeck

Objective:

  • Deploy educational and research tools for electronic structure simulations and molecular dynamics of nano-material on nanoHUB

Approach:

  • Write programs/ Tcl scripts
  • Use knowledge of DFT and MD and exisiting codes, prepare examples
  • Use rappture interface

Results:

  • MATLAB code for Hartree Fock calculations of H2 molecule
  • nanoMaterials Simulation Toolkit with GUI for MD and DFT simulations
  • ABINIT on nanoHUB for DFT with GUI

Impact:

  • The tools/ codes have already served more than 4000 users

Powerpoint slide as pdf or as image below.

Amrit Palaria's Pages

Biography Overview (surface and strain effects in nanostructures) Geometry morphology and properties of 1 nm silicon nanowires from DFT and MD Adapting tight binding for non-bulk bonds Electronic properties of Si-Ge-Si heterostructures from tight binding Nano-material tools/ codes on nanoHUB

Research Group

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