What’s New

This will serve as our tutorial archive. I have initiated it with the Hartree-Fock tutorial.

Hartree-Fock

These tutorials focus on the physics of Hartree-Fock and how to execute calculations using tb_tools.py. This is a code which allows us to take in a real space Hamiltonian and do some useful calculations with it. In particluar, the tetrahedron method is fully plugged into this code in order to allow one to do highly accurate k-summations in three dimensions.

• One-Band Hubbard Model

DFT procedures

How to perform different types of DFT computations using different types of codes. An effort will be made to repeat the same procedure with a variety of different codes.

Relaxation Runs

This section covers how to relax a structure. Eventually we should add more complicated examples like relaxing in a particular direction.

• VASP SrVO3 Relax Everything

Density of States

• VASP SrVO3 Density of states

Band Structures

• VASP SrVO3 Band structures

Fat Band Structures

• VASP Fat Band structures for Graphene on Cu

SQS

• Special Quasi-random Structures (SQS)

Linear Response U

• Linear Response U

Nontechnical

Here we will give tutorials that are nontechnical, but useful to performing research.

• Making a poster without making a poster

DMFT related tutorials

This documents the tutorial series that we held in summer of 2015. The goal is to be able to understand DFT+DMFT, mainly to do with the DMFT aspects. Given that there is no good single reference, we tried to cover all the necessary topics from a minimal perspective.

1. DFT+DMFT: A practical approach PDF: This tutorial was done by Eric. The general idea was to show how to do DFT+DMFT without explaining any of the details.

2. Fock space and exact diagonalization PDF: Zhengqian gave this tutorial. The general idea was to introduce the Fock space, second quantization, and exact diagonalization.

3. Zero temperature Green’s function PDF: Jia gave this tutorial. The purpose was to introduce the singl-particle Green’s function and its basic properties, including simple examples.

4. Finite temperature Green’s function PDF: Alex gave this. The purpose was to introduce the finite temperature Green’s function.

5. 1-orbital Anderson impurity model. Part I - Definition, Hartree-Fock solution, IPT, Gutzwiller.

6. 1-orbital Anderson impurity model PDF: Part III - CTQMC. Eric presented this, and he actually does DMFT for the case of the Bethe lattice in infinite dimensions. He also gives some background for the 2-orbital model.

7. multi-orbital Anderson impurity model - solvers to be decided.

8. DMFT I - Bethe Lattice

9. DMFT II - p-d model

10. Effective action theory (ie. deriving Dyson’s equation and Kohn-Sham)

11. DFT+DMFT - Theoretical considerations.

12. Analytic continuation - The basic aspects of analytic continuation, including the maximum entropy method.