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DFT and Plane-Wave Pseudopotentials by Ismael Antonio González Ramirez is a document available to read on EtoBox.

What is DFT and Plane-Wave Pseudopotentials about?

The document provides an introduction to density functional theory (DFT) and the plane-wave pseudopotential method for quantum mechanical simulations. It discusses the rise of ab initio simulations and approaches like wavefunction theory and DFT. It also describes how DFT uses functionals of electron density rather than the many-body wavefunction to simplify calculations for condensed systems using periodic boundary conditions and a plane-wave basis set.

Author

Ismael Antonio González Ramirez

Language

EN