powerpoint-präsentationexciting.wdfiles.com/local--files/how-exciting-2018/draxl-nomad.pdf ·...
TRANSCRIPT
![Page 1: PowerPoint-Präsentationexciting.wdfiles.com/local--files/how-exciting-2018/draxl-nomad.pdf · Excitation energies, electrical conductivity, dielectric screening, matrix elements](https://reader034.vdocuments.mx/reader034/viewer/2022051809/6012750e342f5018df2bad12/html5/thumbnails/1.jpg)
![Page 2: PowerPoint-Präsentationexciting.wdfiles.com/local--files/how-exciting-2018/draxl-nomad.pdf · Excitation energies, electrical conductivity, dielectric screening, matrix elements](https://reader034.vdocuments.mx/reader034/viewer/2022051809/6012750e342f5018df2bad12/html5/thumbnails/2.jpg)
![Page 3: PowerPoint-Präsentationexciting.wdfiles.com/local--files/how-exciting-2018/draxl-nomad.pdf · Excitation energies, electrical conductivity, dielectric screening, matrix elements](https://reader034.vdocuments.mx/reader034/viewer/2022051809/6012750e342f5018df2bad12/html5/thumbnails/3.jpg)
![Page 4: PowerPoint-Präsentationexciting.wdfiles.com/local--files/how-exciting-2018/draxl-nomad.pdf · Excitation energies, electrical conductivity, dielectric screening, matrix elements](https://reader034.vdocuments.mx/reader034/viewer/2022051809/6012750e342f5018df2bad12/html5/thumbnails/4.jpg)
![Page 5: PowerPoint-Präsentationexciting.wdfiles.com/local--files/how-exciting-2018/draxl-nomad.pdf · Excitation energies, electrical conductivity, dielectric screening, matrix elements](https://reader034.vdocuments.mx/reader034/viewer/2022051809/6012750e342f5018df2bad12/html5/thumbnails/5.jpg)
![Page 6: PowerPoint-Präsentationexciting.wdfiles.com/local--files/how-exciting-2018/draxl-nomad.pdf · Excitation energies, electrical conductivity, dielectric screening, matrix elements](https://reader034.vdocuments.mx/reader034/viewer/2022051809/6012750e342f5018df2bad12/html5/thumbnails/6.jpg)
Level Properties Methods Size
IAtomic positions and nuclear charges,properties of free atoms, symmetry, temperature (T), pressure (P)
Input: definition of material, gene
10 kB - 10 MB
IITotal energy, electron density, potential, wavefunctions, atomic forces, optimizedgeometry, elastic constants, etc.
Density-functional theory(DFT) and ab initiomolecular dynamics (MD)
10 MB - 10 TB
III
Excitation energies, electrical conductivity, dielectric screening, matrix elements ofCoulomb interaction, etc. optical spectra, phonon spectra, thermal conductivity, etc.
Many-body perturbationtheory (MBPT), DF perturbation theory, ab initio MD
1 GB - 10 TB
IVThermoelectric figure of merit, turn-overfrequency of catalyst, efficiency of solar cell, etc. as a function of T and P
Modeling, output derivedfrom levels I-IIIphenotype
10 kB - 1 MB
The amount of materials data produced on workstations, compute clusters, and supercomputers is growing exponentially.
Most of it is thrown away ...
![Page 7: PowerPoint-Präsentationexciting.wdfiles.com/local--files/how-exciting-2018/draxl-nomad.pdf · Excitation energies, electrical conductivity, dielectric screening, matrix elements](https://reader034.vdocuments.mx/reader034/viewer/2022051809/6012750e342f5018df2bad12/html5/thumbnails/7.jpg)
Level Properties Methods Size
IAtomic positions and nuclear charges,properties of free atoms, symmetry, temperature (T), pressure (P)
Input: definition of material, gene
10 kB - 10 MB
IITotal energy, electron density, potential, wavefunctions, atomic forces, optimizedgeometry, elastic constants, etc.
Density-functional theory(DFT) and ab initiomolecular dynamics (MD)
10 MB - 10 TB
III
Excitation energies, electrical conductivity, dielectric screening, matrix elements ofCoulomb interaction, etc. optical spectra, phonon spectra, thermal conductivity, etc.
Many-body perturbationtheory (MBPT), DF perturbation theory, ab initio MD
1 GB - 10 TB
IVThermoelectric figure of merit, turn-overfrequency of catalyst, efficiency of solar cell, etc. as a function of T and P
Modeling, output derivedfrom levels I-IIIphenotype
10 kB - 1 MB
Why should we compute the same again?
Much of the value of high-throughput calculations is wasted without deeper Big-Data driven analysis of the results.
![Page 8: PowerPoint-Präsentationexciting.wdfiles.com/local--files/how-exciting-2018/draxl-nomad.pdf · Excitation energies, electrical conductivity, dielectric screening, matrix elements](https://reader034.vdocuments.mx/reader034/viewer/2022051809/6012750e342f5018df2bad12/html5/thumbnails/8.jpg)
![Page 9: PowerPoint-Präsentationexciting.wdfiles.com/local--files/how-exciting-2018/draxl-nomad.pdf · Excitation energies, electrical conductivity, dielectric screening, matrix elements](https://reader034.vdocuments.mx/reader034/viewer/2022051809/6012750e342f5018df2bad12/html5/thumbnails/9.jpg)
![Page 10: PowerPoint-Präsentationexciting.wdfiles.com/local--files/how-exciting-2018/draxl-nomad.pdf · Excitation energies, electrical conductivity, dielectric screening, matrix elements](https://reader034.vdocuments.mx/reader034/viewer/2022051809/6012750e342f5018df2bad12/html5/thumbnails/10.jpg)
https://www.youtube.com/watch?v=sI2cPuIGNUU
![Page 11: PowerPoint-Präsentationexciting.wdfiles.com/local--files/how-exciting-2018/draxl-nomad.pdf · Excitation energies, electrical conductivity, dielectric screening, matrix elements](https://reader034.vdocuments.mx/reader034/viewer/2022051809/6012750e342f5018df2bad12/html5/thumbnails/11.jpg)
![Page 12: PowerPoint-Präsentationexciting.wdfiles.com/local--files/how-exciting-2018/draxl-nomad.pdf · Excitation energies, electrical conductivity, dielectric screening, matrix elements](https://reader034.vdocuments.mx/reader034/viewer/2022051809/6012750e342f5018df2bad12/html5/thumbnails/12.jpg)
![Page 13: PowerPoint-Präsentationexciting.wdfiles.com/local--files/how-exciting-2018/draxl-nomad.pdf · Excitation energies, electrical conductivity, dielectric screening, matrix elements](https://reader034.vdocuments.mx/reader034/viewer/2022051809/6012750e342f5018df2bad12/html5/thumbnails/13.jpg)
![Page 14: PowerPoint-Präsentationexciting.wdfiles.com/local--files/how-exciting-2018/draxl-nomad.pdf · Excitation energies, electrical conductivity, dielectric screening, matrix elements](https://reader034.vdocuments.mx/reader034/viewer/2022051809/6012750e342f5018df2bad12/html5/thumbnails/14.jpg)
![Page 15: PowerPoint-Präsentationexciting.wdfiles.com/local--files/how-exciting-2018/draxl-nomad.pdf · Excitation energies, electrical conductivity, dielectric screening, matrix elements](https://reader034.vdocuments.mx/reader034/viewer/2022051809/6012750e342f5018df2bad12/html5/thumbnails/15.jpg)
![Page 16: PowerPoint-Präsentationexciting.wdfiles.com/local--files/how-exciting-2018/draxl-nomad.pdf · Excitation energies, electrical conductivity, dielectric screening, matrix elements](https://reader034.vdocuments.mx/reader034/viewer/2022051809/6012750e342f5018df2bad12/html5/thumbnails/16.jpg)
![Page 17: PowerPoint-Präsentationexciting.wdfiles.com/local--files/how-exciting-2018/draxl-nomad.pdf · Excitation energies, electrical conductivity, dielectric screening, matrix elements](https://reader034.vdocuments.mx/reader034/viewer/2022051809/6012750e342f5018df2bad12/html5/thumbnails/17.jpg)
K. Lejaeghere et al.,Science 351, aad3000 (2016).
![Page 18: PowerPoint-Präsentationexciting.wdfiles.com/local--files/how-exciting-2018/draxl-nomad.pdf · Excitation energies, electrical conductivity, dielectric screening, matrix elements](https://reader034.vdocuments.mx/reader034/viewer/2022051809/6012750e342f5018df2bad12/html5/thumbnails/18.jpg)
Ener
gyVolume
![Page 19: PowerPoint-Präsentationexciting.wdfiles.com/local--files/how-exciting-2018/draxl-nomad.pdf · Excitation energies, electrical conductivity, dielectric screening, matrix elements](https://reader034.vdocuments.mx/reader034/viewer/2022051809/6012750e342f5018df2bad12/html5/thumbnails/19.jpg)
https://molmod.ugent.be/deltacodesdft
![Page 20: PowerPoint-Präsentationexciting.wdfiles.com/local--files/how-exciting-2018/draxl-nomad.pdf · Excitation energies, electrical conductivity, dielectric screening, matrix elements](https://reader034.vdocuments.mx/reader034/viewer/2022051809/6012750e342f5018df2bad12/html5/thumbnails/20.jpg)
https://molmod.ugent.be/deltacodesdft
![Page 21: PowerPoint-Präsentationexciting.wdfiles.com/local--files/how-exciting-2018/draxl-nomad.pdf · Excitation energies, electrical conductivity, dielectric screening, matrix elements](https://reader034.vdocuments.mx/reader034/viewer/2022051809/6012750e342f5018df2bad12/html5/thumbnails/21.jpg)
![Page 22: PowerPoint-Präsentationexciting.wdfiles.com/local--files/how-exciting-2018/draxl-nomad.pdf · Excitation energies, electrical conductivity, dielectric screening, matrix elements](https://reader034.vdocuments.mx/reader034/viewer/2022051809/6012750e342f5018df2bad12/html5/thumbnails/22.jpg)
rocksalt zincblende
![Page 23: PowerPoint-Präsentationexciting.wdfiles.com/local--files/how-exciting-2018/draxl-nomad.pdf · Excitation energies, electrical conductivity, dielectric screening, matrix elements](https://reader034.vdocuments.mx/reader034/viewer/2022051809/6012750e342f5018df2bad12/html5/thumbnails/23.jpg)
Results can be reenacted at the NOMAD Anlytics Toolkit
1 2 3 4 5 6
0.25
0.20
0.15
0.10
0.05
[eV/Å2]
[Å]
RS
ZB
![Page 24: PowerPoint-Präsentationexciting.wdfiles.com/local--files/how-exciting-2018/draxl-nomad.pdf · Excitation energies, electrical conductivity, dielectric screening, matrix elements](https://reader034.vdocuments.mx/reader034/viewer/2022051809/6012750e342f5018df2bad12/html5/thumbnails/24.jpg)
Calculate propertyP for many materials
Build feature space, d
Calculate property for test set /
new materials
![Page 25: PowerPoint-Präsentationexciting.wdfiles.com/local--files/how-exciting-2018/draxl-nomad.pdf · Excitation energies, electrical conductivity, dielectric screening, matrix elements](https://reader034.vdocuments.mx/reader034/viewer/2022051809/6012750e342f5018df2bad12/html5/thumbnails/25.jpg)
IP(A), IP(B)
![Page 26: PowerPoint-Präsentationexciting.wdfiles.com/local--files/how-exciting-2018/draxl-nomad.pdf · Excitation energies, electrical conductivity, dielectric screening, matrix elements](https://reader034.vdocuments.mx/reader034/viewer/2022051809/6012750e342f5018df2bad12/html5/thumbnails/26.jpg)
![Page 27: PowerPoint-Präsentationexciting.wdfiles.com/local--files/how-exciting-2018/draxl-nomad.pdf · Excitation energies, electrical conductivity, dielectric screening, matrix elements](https://reader034.vdocuments.mx/reader034/viewer/2022051809/6012750e342f5018df2bad12/html5/thumbnails/27.jpg)
Kings College London
HU Berlin
Univ. Cambridge
Univ. Barcelona
Aalto Univ. Helsinki
Pintail Dublin
FHI Berlin
DTU LyngbyMPSD Hamburg
![Page 28: PowerPoint-Präsentationexciting.wdfiles.com/local--files/how-exciting-2018/draxl-nomad.pdf · Excitation energies, electrical conductivity, dielectric screening, matrix elements](https://reader034.vdocuments.mx/reader034/viewer/2022051809/6012750e342f5018df2bad12/html5/thumbnails/28.jpg)