• Classes of materials
• Individuality of atoms
• Fundamental properties of molecules and materials
• Density functional formalism:
  • Electronic structure in k-space and real-space: plane-wave and APW methods
  • Elementary excitations and thermo-physical properties
• Simplified formalism for chemical bonding: Model potentials
• Examples of mesoscopic models:
  • Structured surfaces, film- and crystal growth
  • Energetics of dislocations: the Peierls-Nabarro model
• Binary compounds
• Materials with structural hierarchy, e.g., biomaterials
  ....
• Use of computational tools
• Quantum mechancis for beginners
  ...

Very preliminary timeplan for lectures:

Time	Topic	Speaker(s)
Monday January 19	Information about the course etc.	BL
	The Physics of Materials	BL
	Building Materials Atom by Atom	MP
	Why I like materials theory	PH
	Molecules and solid surfaces - two very different examples of materials theory applications	ES
	The Three Pillars of Mtrls Sci.: Exp., Theory, and Computer Simulations	BL
Friday January 23	Material theory from different perspectives	SG
	The individuality of atoms in molecules and materials	BL
	Classes of materials	BL
	The density-functional theory (DFT) as a basis, introduction	BL
Monday January 26	The individuality of atoms in molecules and materials, cont.	BL
	The DFT as a basis	BL
Friday January 30	Simplified formalism for chemical bonding: Model potentials	ES
	Monte-Carlo & molecular-dynamics simulations, in short	ES
	LCAO tight-binding picture of molecules and solids	SG
	Solving the Kohn-Sham equations in periodic solids; Supercells	SG
Monday February 2	Electron-structure calcs., pseudopotential planewave (PP-PW), VASP	MP
	Introduction to dacapo (PP-PW)	ES
	Car-Parrinello molecular dynamics (CPMD) method	SG
Friday February 6	Molecular calculations	PH
	Full-potential LAPW method, brief introduction	SG
Monday February 9	The individuality of atoms in molecules and materials, cont.	BL
	The DFT as a basis, soft matter	BL, ES
Friday February 13	Reserve for presentations	??
	"Analytical DFT"	PH
	??	??
Monday February 16	Binary compounds, trends	BL
	Perturbation theory and diffusion in ZnS structures & oxygen storage in ceria	BL
	Elementary excitations and thermo-physical properties	MP
Friday February 20	Presentations	BL
	Time-dependent DFT and excitation properties of materials	SG
Monday February 23	Materials with structural hierarchy, e.g., hard tools	BL
	Materials with structural hierarchy, e.g., liquid crystals	ES
	Materials with structural hierarchy, e.g., biomaterials	SG
Friday February 27	Presentations	BL
	Presentations	BL
Monday March 1	Examples of mesoscopic models: Structured surfaces, film- and crystal growth	SO
	Examples of mesoscopic models:  Energetics of dislocations: the Peierls-Nabarro model	BL?
	Parallel computing and applications to material simulations, introduction	SG
Friday March 5	Presentations	BL
	Presentations	BL

Textansvarig: Bengt Lundqvist