A Mathematical Look at Electronic Structure Theory - JuliaCon 2021 Workshop
The Julia Programming Language via YouTube
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This workshop introduces the mathematical structure of density-functional theory and numerical techniques for solving it. Participants use the DFTK toolkit to inspect reduced DFT problems and implement simple self-consistent-field solvers; familiarity with Julia, chemistry or physics, or PDEs and linear algebra is assumed.
Syllabus
Welcome!.
DFT formulation.
Definition of SCF.
Simple mixing.
Anderson mixing.
How to compute forces.
Finite difference method.
Forward diff.
How to compute stresses.
Taught by
The Julia Programming Language