Chapter 7
DFT Calculations for Molecular and Periodic Systems

 7.2 Theoretical Background
  7.2.1 Kohn-Sham DFT for Molecular and Periodic Systems
  7.2.2 RI-CFMM Approach
  7.2.3 k Point Sampling Scheme
  7.2.4 Metals and Semiconductors: Gaussian Smearing
  7.2.5 Low-Memory Iterative Density Fitting Method
 7.3 How to Perform a Calculation
  7.3.1 Basis Sets for Periodic Calculations
  7.3.2 Prerequisites
  7.3.3 Creating the Input File
  7.3.4 Single Point Energy and Gradient
  7.3.5 Structure Optimization
  7.3.6 Band Structure Plots
  7.3.7 Density Plots