Computational methods for material science.

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Computational methods applied to materials modeling Dr. Federico Brivio - [email protected] 1st multidisciplinary conference of Italian researchers in Czechia - June 19, 2019 Raffaello Sanzio - La scuola di Atene

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

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

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

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4 PART 1: Materials Science |

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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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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 |

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

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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 |

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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 |

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11 PART 2: Density Functional Theory |

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

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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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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! |

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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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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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17 MAPI - approach to complex materials |

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18 Results - MAPI phases |

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19 QHA - cubic MAPI |

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20 PART 3: Beware the future |

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

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

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

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24 Economical Crisis Tulips crisis in netherlands |

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

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26 Carbon Dyoxide |

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27 Carbon Dyoxide |

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28 Back to Computer |

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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 L A TEX- Beamer Class |

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30 Download Slides are available here: |

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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 |