on the search for novel materials: insight and discovery through sharing of big data
TRANSCRIPT
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Samsung Galaxy Round
Philips Lumiblade
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Level Properties Methods Size
I Atomic positions and nuclear charges, properties of free atoms, symmetry, temperature, pressure
Input: definition of material „gene”
10 kB -
10 MB
II Total energy, electron density, potential, wavefunctions, atomic forces, optimized geometry, elastic constants, etc.
Density-functional theory (DFT) and ab initio molecular dynamics (MD)
10 MB -
10 TB
III
Excitation energies, dielectric screening, matrix elements of Coulomb interaction, etc. optical spectra, electrical conductivity, phonon spectra, thermal conductivity, etc.
Many-body perturbation theory (MBPT), DF perturbation theory, and ab initio MD
1 GB -
1 TB
IV Efficiency of solar cell, thermoelectric figure of merit, turn-over frequency of catalyst, etc. as a function of temperature and pressure
Modeling, output derived from levels I-III „phenotype”
10 kB -
1 MB
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The NoMaD Repository is a joint effort by the groups of Matthias Scheffler, FHI Berlin and Claudia Draxl, HU Berlin, and the Computer Center of the Max-Planck Society.
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Feb 6, 2015: “… That data underlying scientific publications are not available for confirmatory analysis, reuse, and repurposing is an anachronism that we aim to address. …”
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https://www.youtube.com/watch?v=L-nmRSH4NQM
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http://www.wpclipart.com
Dmitri Mendeleev (1834-1907)
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Arndt Bode LRZ Munich Alessandro De Vita
Kings College London
Claudia Draxl HU Berlin
Daan Frenkel Univ. Cambridge
Stefan Heinzel MPSCD Garching
Francesc Illas Univ. Barcelona
Kimmo Koski CSC Helsinki
Jose Maria Cela BSC Barcelona
Risto Nieminen Aalto Univ. Helsinki
Ciaran Clissman Pintail Dublin
Matthias Scheffler FHI Berlin
Kristian Thygesen DTU Lyngby
Angel Rubio MPSD Hamburg
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Existing resources
Conversion layers
Big-data analytics
WP4
Visualize WP3
WP1
Search & retrieve WP2
WP7 WP5
Dissemination & outreach
WP2
WP1
WP6 HPC expertise & hardware
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Calculate properties and functions, P, for
many materials, i DFT
Find the appropriate
descriptor di; build a “table”: i di Pi
Calculate properties and functions for
new materials
Find function P(d); do cross validation
Statistical learning
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Calculate properties and functions, P, for
many materials, i DFT
Find the appropriate
descriptor di; build a “table”: i di Pi
Calculate properties and functions for
new materials
Find function P(d); do cross validation
Statistical learning
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J. A. Van Vechten, PRB 182 , 891 (1969). J. C. Phillips, Rev. Mod. Phys. 42, 317 (1970).
A. Zunger, PRB 22, 5839 (1980).
D. G. Pettifor, Solid State Commun. 51, 31 (1984). Y. Saad, D. Gao, T. Ngo, S. Bobbitt, J. R. Chelikowsky, and W. Andreoni, PRB 85, 104104 (2012).
L. Ghiringhelli J. Vybiral M. Scheffler S. Levchenko
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d1
d2
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zincblende
rocksalt
Eh, C related to band gap, dielectric constant, nearest-neighbor distance
L.M. Ghiringhelli, J. Vybiral, S.V. Levchenko, C. Draxl, and M. Scheffler, PRL 114, 105503 (2015).
J. A. Van Vechten, PRB 182 , 891 (1969).
J. C. Phillips, RMP 42, 317 (1970).
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L.M. Ghiringhelli, J. Vybiral, S.V. Levchenko, C. Draxl, and M. Scheffler, PRL 114, 105503 (2015).
Free atoms
Free dimers
free atoms
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zincblende
rocksalt
Eh, C related to band gap, dielectric constant, nearest-neighbor distance
L.M. Ghiringhelli, J. Vybiral, S.V. Levchenko, C. Draxl, and M. Scheffler, PRL 114, 105503 (2015).
Descriptor ZA, ZB Z*A, Z*B 1D 2D 3D 5D
MAE 1*10-4 3*10-3 0.12 0.08 0.07 0.05
MaxAE 8*10-4 0.03 0.32 0.32 0.24 0.20
MAE, CV 0.13 0.14 0.12 0.09 0.07 0.05
MaxAE, CV 0.43 0.42 0.27 0.18 0.16 0.12
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L.M. Ghiringhelli, J. Vybiral, S.V. Levchenko, C. Draxl, and M. Scheffler, PRL 114, 105503 (2015).
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Rele
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Time
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