Notes

Slide Show

Outline

1
2	Outline
3	Industrial Research
4	The Reality
5
6	Scientific Progress
7	Situation in 2002 A solid theorical basis for computational materials science is in place: Density Functional Theory (DFT) The computational methodology has reached maturity in terms of generality, robustness, and speed: VASP code The tools are integrated and easy to use: MedeA Computations have become a reliable source of data: computations augment experimental databases Computational science continues to benefit from the dramatic progress in computer technology: Moore’s law continues to hold
8	Data from Computations
9	Elastic Constants of AlN
10	Example: Non-Compressible Materials
11
12	Example: Thermophotovoltaic Materials
13	A Fundamental Change
14	Data Creation
15	From Data to Knowledge
16	Examples
17	Metal Hydrides
18	Metal Hydrides
19	Heterogeneous Catalysis
20	Principle of Sabatier
21	Bond Strength as Descriptor
22	Synergy Effect
23	Combination of Experimental and Computed Data Enable Innovation
24	Storage, Retrieval, Integrity
25	MedeA: an Integrated Technology Platform
26	MedeA- an Integrated Technology Platform for Experimental and Computed Data
27	Perspective