Talk given to the 1st multidisciplinary conference of Italian researchers in Czechia. This is a public engagement talk about computational tools to investigate materials properties.

1. Computational methods applied to materials
modeling
Dr. Federico Brivio - Federico.Brivio@natur.cuni.cz
1st
multidisciplinary conference of Italian researchers in Czechia
- June 19, 2019
Raffaello Sanzio - La scuola di Atene

2. 1
Intro
Nachtigall’s group: Chemistry department - Albertov, 8
Resarch:
2D-materials
Mesoporous
materials
Metal-
Coordination
chemistry
Particular focus
catalysis
|

3. 2
Intro
Nachtigall’s group: Chemistry department - Albertov, 8
Resarch:
2D-materials
Mesoporous
materials
Metal-
Coordination
chemistry
Particular focus
catalysis
|

4. 3
Outlook
• Materials Science
• Density Functional Theory
• Beware the future
|

5. 4
PART 1:
Materials Science
|

6. 5
Everyone’s Materials Science
Material Science(tists) is an extreme schizophrenic field that aspire to
do everything!
Commercial products
Fundamental development
Materials itself
New applications
|

7. 6
Everyone’s Materials Science
Material Science(tists) is an extreme schizophrenic field that aspire to
do everything!
Commercial products
Fundamental development
Materials itself
New applications
|

8. 7
Material Simulation
Computers are nowadays at the base of most research!
Solve theoretical equation to
predict Material Properties
(often) Cheaper, safer,
cleaner, faster, ...
|

9. 8
Computer evolution
top500.org
Exponential growth
Limit Moore’s law
Better description
New type of simulations
|

10. 9
Material Design
Stage I (Past):
Reproduction of specific cases
Few "home-brew" software
Stage II (Today):
Prediction of Properties of materials
Accessible/commercial software
Stage III (Future):
Prediction of Materials with specific
properties
Network, cloud, data-mining
REAL material design
|

11. 10
Material Design
Stage I (Past):
Reproduction of specific cases
Few "home-brew" software
Stage II (Today):
Prediction of Properties of materials
Accessible/commercial software
Stage III (Future):
Prediction of Materials with specific
properties
Network, cloud, data-mining
REAL material design
|

12. 11
PART 2:
Density Functional Theory
|

13. 12
Multiscale computers
Computer can be fast stupid in different fields
|

14. 13
Quantum Mechanic
Most of the properties of Materials depends on electrons, i.e. their
energy.
Instead of small little balls we need to consider waves(functions), this
is the equation:
Each electron
Electrons are waves
Electrons interact (?!)
we have a global final wavefunction!
|

15. 14
Quantum Mechanic
Most of the properties of Materials depends on electrons, i.e. their
energy.
Instead of small little balls we need to consider waves(functions), this
is the equation:
Each electron
Electrons are waves
Electrons interact (?!)
we have a global final wavefunction!
|

16. 15
Wavefunctions are toooo-large
The previous equation is VERY DIFFICULT!
Material with N
electron
3N variable (xyz)
Electron has also
a spin! 6N
variables!
we need to find a
final
wavefunction!
|

17. 16
Physicist are lazy! - DFT is born
The multivariable problem is substituted by analyzing a mean case.
The (charge) electron Density n!
Φspin,N(x, y, z) → n(x, y, z)
Study large system (today 100s atoms)
Implementation of different models with the same basics!
Check with experimental DATA!
|

18. 17
MAPI - approach to complex materials
|

19. 18
Results - MAPI phases
|

20. 19
QHA - cubic MAPI
|

21. 20
PART 3:
Beware the future
|

22. 21
Exponential Growth
Many processes follow exponential growth –> basically unsustainable
x(t) = et
|

23. 22
Exponential Growth
Unfortunately we think in linear way
x(t) = et
|

24. 23
Exponential Growth
Each generation is
larger than all previous history
M
j=1
ej
< eM+1
|

25. 24
Economical Crisis
Tulips crisis in netherlands
|

26. 25
Economical Crisis
Let’s be honest who did not dreamed of BitCoins for a while?
(not updated for respect towards my wallet)
|

27. 26
Carbon Dyoxide
|

28. 27
Carbon Dyoxide
|

29. 28
Back to Computer
|

30. 29
Acknowledgement
Thank you for your attention! I also want to thanks:
- Prof. Nachtigall and the whole research group
- EU - European structural and investing funds and the MSMT
This Presentation is powered by LATEX- Beamer Class
|

31. 30
Download
Slides are available here:
|

32. 31
Images
Images sources if not specified
Slide 5 - Modified from xkcd.com
Slide 6 - Taken from: https:
//www.azom.com/article.aspx?ArticleID=15337
Slide 8 - Taken from: www.top500.org
Slide 10 - Pokemon are a trademark of Nintendo
Slide 12 - Modified from:
http://www.mm.ethz.ch/research_multiscale.html
Slide 13 - IBM Almaden Research Center
Slide 15 - Taken from: https://docplayer.ru/
57424226-Nauchnaya-vizualizaciya-v-fizike-kondensirov
html
Slide 24 - Elliott Wave International
|