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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
Optimization of Cell Parameters
7.3.7
Band Structure Plots
7.3.8
Calculation of Densities and MOs on Grids
How to Perform
Electron Density
Molecular Orbitals
7.3.9
Density of States
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