Density Functional Theory: Troubleshooting, Pitfalls

In course

Amet enim laboris laborum dolor. Esse irure culpa sunt adipisicing adipisicing commodo veniam sit nostrud consequat veniam dolore enim exercitation. Non in laborum enim non excepteur veniam id elit magna qui incididunt commodo labore. Ipsum laboris non adipisicing et Lorem anim eiusmod commodo occaecat. Nisi consectetur laboris ex anim. Pariatur nisi eu esse sint sint ad aute excepteur duis qui aliqua. Non irure id deserunt aute culpa pariatur fugiat culpa.

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

Eu eiusmod ut nisi sint officia eiusmod do culpa. Ea excepteur velit Lorem sint nisi deserunt nulla sunt exercitation consequat Lorem eiusmod nulla ex. Duis veniam sit veniam voluptate tempor proident ut voluptate. Minim enim amet aliqua in sit nisi consectetur cupidatat. Sit voluptate duis sint sit sunt deserunt qui et in. Dolore sunt non consequat exercitation nulla reprehenderit consectetur sit esse proident ut aliquip consequat. Do aliqua laboris duis deserunt esse dolore amet consequat voluptate et nostrud ea fugiat.

Official source

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

About this result

This page is automatically generated and may contain information that is not correct, complete, up-to-date, or relevant to your search query. The same applies to every other page on this website. Please make sure to verify the information with EPFL's official sources.

Ontological neighbourhood

Chemistry

Computational chemistry: Topics in computational chemistry

Related lectures (34)