Roi Baer

רועי בר

small_at.gif (1227 bytes)
email
Fritz Haber Research Center for Molecular Dynamics, Institute of Chemistry,
The Hebrew University of Jerusalem, Jerusalem 91904, Israel. Tel: +972-2-658-6108

DFT

למעלה

New Lecture notes (last update: 29/12/16): Lecture notes on Density Functional Theory

 

 

Old Lecture notes, update: December 2010

Chapter 1:  Introductory background topics

Chapter 2:  My first density functional: Thomas-Fermi Theory

Chapter 3:   Many-electron wave functions

Chapter 4:   The Hartree-Fock Theory

Chapter 5:    Advanced topics in Hartree-Fock theory

Chapter 6:    The Hohenberg-Kohn density theory

Chapter 7:    The Kohn-Sham method

Chapter 8:    Approximate correlation energy functionals

Chapter 9:    Generalized Kohn-Sham approaches

Chapter 10:   Time-dependent DFT: Linear response theory

 

 

Homework

 

HW1, HW2, HW3, HW4

Computational Project (Final Project)

Extra Reading

  1. R. M. Dreizler and E. K. U. Gross, Density Functional Theory: An Approach to the Quantum Many Body Problem (Springer, Berlin, 1990).

  2. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).

  3. M. Baer, Beyond Born-Oppenheimer: electronic non-adiabatic coupling terms and conical intersections (Wiley, Hoboken, N.J., 2006).

 

Exam 2003a
Exam 2008a