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A Mathematical Look at Electronic Structure Theory - JuliaCon 2021 Workshop

A Mathematical Look at Electronic Structure Theory - JuliaCon 2021 Workshop

The Julia Programming Language via YouTube Direct link

How to compute forces

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How to compute forces

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A Mathematical Look at Electronic Structure Theory - JuliaCon 2021 Workshop

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  1. 1 Welcome!
  2. 2 DFT formulation
  3. 3 Definition of SCF
  4. 4 Simple mixing
  5. 5 Anderson mixing
  6. 6 How to compute forces
  7. 7 Finite difference method
  8. 8 Forward diff
  9. 9 How to compute stresses

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