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A Mathematical Look at Electronic Structure Theory - JuliaCon 2021 Workshop

The Julia Programming Language via YouTube

Overview

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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

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