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.
COMPUTING ANTI-DERIVATIVES (Integration by SUBSTITUTION)
Computational methods applied to materials modeling
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
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
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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, ...
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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
|
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!
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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!
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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!
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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
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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
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