Lecture

Density Functional Theory: Troubleshooting, Pitfalls

In course

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Description

This lecture covers the troubleshooting, pitfalls, and traps encountered when using electronic structure methods, focusing on fixing errors in calculations, hard and easy cases for DFT, integration grids, and potential energy scans. It emphasizes the importance of choosing the appropriate integration grid and functional for accurate results, highlighting the impact of dispersion corrections. Practical examples and exercises are provided to enhance understanding and application.

Instructor

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Official source

https://mediaspace.epfl.ch/media/0_wgpfisol

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Ontological neighbourhood

Chemistry

Computational chemistry: Topics in computational chemistry

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