VASP - 0 - Plan

VASP - 0 - Plan
Photo by Giovanni Crisalfi / Unsplash

In this series (begin with "VASP"), we will introduce the basic theory of VASP code and how it is implemented. The plan for this project is illustrated in below:

Part I - Fundamental Theory

In this part we will include:

  1. Density functional theory and Kohn-Sham formulation
  2. Fundamentals of solid state physics and plane-waves
  3. Projected-Augmented-Wave (PAW) method

Part II - Code implementation

In this part we will include:

  1. Understanding main.F function
  2. Understanding self-consistent loop (electronic cycle)
  3. Understanding ionic cycle

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