Numerical Analysis for Material Science 2 (DFT part)

物質科学のための計算数理 2 (DFT part)

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$ git clone git@github.com:mitsuaki1987/educational-pwdft.git

• 8th : Basics of DFT calculation (PPTX / PDF)

  • Hohenberg-Kohn theorem
  • Kohn-Sham method
  • Local density approximation
  • Bloch theorem
  • Hands-on of QuantumESPRESSO : MgB₂

• 9th : Solution of Kohn-Sham eq. (PPTX / PDF)

  • Plane wave representation of Kohn-Sham eq.
  • Direct diagonalization
  • Iterative method : LOBPCG

• 10th : DFT self-consistent loop (PPTX / PDF)

  • SCF loop
  • Kohn-Sham potential
  • Broyden method
  • Plot volumetric (grid) data

• 11th Total energy (PPTX / PDF)

  • Total energy
  • Ewald sum
  • Tetrahedron method
  • Fermi surface

• 12th : Advanced topics (PPTX / PDF)

  • Non-local pseudopotentials
  • Generalized gradient approximation
  • Spin density functional theory

• 13th : Practical calculation (PPTX / PDF)

  • CIF file and structure database