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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 browser

## `$ git clone git://git.osdn.net/gitroot/educational-pwdft/pwdft.git`

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

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

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

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

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

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

- ## 11th Total energy (PPTX / PDF)

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

- ## 12th : Advanced topics (PPTX / PDF)

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

- ## 13th : Practical calculation (PPTX / PDF)

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  - CIF file and structure database