theo-electrocatalysis
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Table of Contents

  • Fundamental knowledge for simulation
  • Welcome to the world of atomic simulation
    • How to build the chemical structures?
    • Density Functional Theory
      • Useful resources about DFT
      • How to write your own DFT code
      • How to calculate the energy and do geometric relaxation on a chemical system?
      • How to calculate the vibrational frequencies?
      • How to calculate the DOS and PDOS for the system?
      • How to get the charge and magnetic moment on each atom?
      • Quantum Espresso
      • VASP
      • JDFTx
      • GPAW
      • SIESTA
    • Molecular Dynamics
  • Welcome to the world of mean-field theory simulation
  • Welcome to the world of macroscopic simulation
theo-electrocatalysis
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  • Welcome to the world of atomic simulation »
  • Density Functional Theory
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Density Functional TheoryΒΆ

Notes about DFT and codes

  • Useful resources about DFT
  • How to write your own DFT code

Recipes

  • How to calculate the energy and do geometric relaxation on a chemical system?
  • How to calculate the vibrational frequencies?
  • How to calculate the DOS and PDOS for the system?
  • How to get the charge and magnetic moment on each atom?

Tutorial on DFT codes

  • Quantum Espresso
  • VASP
  • JDFTx
  • GPAW
  • SIESTA
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