Lectures:

       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 20	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 24	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 27	The individuality of atoms in molecules and materials, cont.	BL
	The DFT as a basis	BL
Friday January 31	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 Equation in Periodic Solids; Supercells	SG
Monday February 3	Electron-Structure Calcs., Pseudo- potential Planewave (PP-PW), VASP	MP
	Introduction to dacapo (PP-PW)	ES
	Car-Parrinello molecular dynamics (CPMD), method	SG
Friday February 7	Molecular calculations	PH
	Full-potential LAPW method, brief introduction	SG
Monday February 10	The individuality of atoms in molecules and materials, cont.	BL
	The DFT as a basis, soft matter	BL, ES
Friday February 14	Presentations	BL
	Materials Theory and Nano-IC	PH
Monday February 17	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 21	Presentations	BL
	Time-dependent DFT and excitation properties of materials	SG
Monday February 24	Materials with structural hierarchy, e.g., hard tools	BL
	Exs. of mesoscopic models: Energetics of dislocations: Peierls-Nabarro model	BL
	Materials with structural hierarchy, e.g., liquid crystals	ES
	Materials with structural hierarchy, e.g., biomaterials	BL
Friday February 28	Presentations	BL
	Presentations	BL
Monday March 3	Exs. of mesosc. models: Structured surfaces, film- and crystal growth	SO
	Parallel computing--a route to complexity and reality in material simulation	SG
Friday March 7	Presentations	BL
	Presentations	BL

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Senast ändrad: 03-02-23

Ansvarig: lundqvist@fy.chalmers.se