Quantum Chemistry of Solids

Syllabus (PDF, Spanish)
This course corresponds to the MSc and PhD Materials Science Programs at the Institute of Physics (IFUAP), and it provides the basics theoretical concepts as well as an introduction to the computational methods for the calculation of electronic properties and response functions of solid-state systems, including the performance of practical examples in order to apply the learned concepts and techniques. A strong background in quantum mechanics and solid state physics is required.
Below you'll find the lecture notes (in Spanish) as well as assignments of each theme/topic covered in the course.

Lecture Notes*

  • 01. Preliminaries. (PDF)
  • 02. The Hartree-Fock method (PDF)
  • 03. Basis expansion (PDF)
  • 04. Density functional theory (DFT) (PDF)
  • 05. Electronic structure and response functions calculations (PDF)
  • *Spanish.

Assignments

  • 01. Preliminaries. (PDF)
  • 02. The Hartree-Fock method (PDF)
  • 03. Basis expansion (PDF)
  • 04. Density functional theory (DFT) (PDF)

Textbooks

  • 01. M. Springborg, Methods of Electronic-Structure Calculations: From Molecules to Solids, 1st. edition (John Wyley & Sons, England, 2000).
  • 02. R.M. Martin, Electronic Structure: Basic Theory and Practical Methods, 1st. edition (Cambridge University Press, UK, 2008).
  • 03. W. Koch & M.C. Holthausen, A Chemist's Guide to Density Functional Theory, 2nd. edition (Wiley-VCH Verlag, 2001).
  • 04. D.S. Sholl & J.A. Steckel, Density Functional Theory: A Practical Introduction , 1st. edition (Saunders College Publishing 1976).