Density Functional Theory and Applications

This page includes only the practical coursework.

Topic Related readings Assignment Due

1 Numeric solution to 1D, 1-body Schrödinger Eq.
(Finite Difference) Class notes Particle in Box I
dstev.f
7 Ord.

2 Numeric solution to 1D, 1-body Schrödinger Eq.
(Basis set) A paper Particle in Box II
14 Ord.

3 Variational method applied to Schrödinger Eq. Class notes
Molecular Integrals with s-GTOs Ground state of H 31 Ord.

4 Hydrogen molecule: Hartree-Fock approximation Class notes Hartree-Fock treatment of He and H₂ 31 Ord.

5 Write your own minimal DFT code Class notes 1D LDA code (not yet ready)

6 DFT calcaultions of simple molecules Class notes Bond length and stiffness
and
atomization energy of CO molecule 15 Tir

8 DFT calcaultions of simple crystals Class notes Crystal Structure of elemental copper 31 Tir

	Topic	Related readings	Assignment	Due
1	Numeric solution to 1D, 1-body Schrödinger Eq. (Finite Difference)	Class notes	Particle in Box I dstev.f	7 Ord.
2	Numeric solution to 1D, 1-body Schrödinger Eq. (Basis set)	A paper	Particle in Box II	14 Ord.
3	Variational method applied to Schrödinger Eq.	Class notes Molecular Integrals with s-GTOs	Ground state of H	31 Ord.
4	Hydrogen molecule: Hartree-Fock approximation	Class notes	Hartree-Fock treatment of He and H₂	31 Ord.
5	Write your own minimal DFT code	Class notes	1D LDA code (not yet ready)
6	DFT calcaultions of simple molecules	Class notes	Bond length and stiffness and atomization energy of CO molecule	15 Tir
8	DFT calcaultions of simple crystals	Class notes	Crystal Structure of elemental copper	31 Tir