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Samsung Galaxy Round
Philips Lumiblade
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
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.
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. …”
https://www.youtube.com/watch?v=L-nmRSH4NQM
http://www.wpclipart.com
Dmitri Mendeleev
(1834-1907)
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
Existing resources
Conversion layers
Big-data analytics
WP4
VisualizeWP3
WP1
Search & retrieve
WP2
WP7WP5
Dissemination & outreach
WP2
WP1
WP6
HPC expertise & hardware
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
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
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. SchefflerS. Levchenko
d1
d2
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).
L.M. Ghiringhelli, J. Vybiral, S.V. Levchenko, C. Draxl, and M. Scheffler, PRL 114, 105503 (2015).
Free atoms
Free dimers
free atoms
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
L.M. Ghiringhelli, J. Vybiral, S.V. Levchenko, C. Draxl, and M. Scheffler, PRL 114, 105503 (2015).
Relevanceofa
newtechnology
Time
On the search for novel materials: insight and discovery through sharing of big data.

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On the search for novel materials: insight and discovery through sharing of big data.

  • 1.
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  • 5. 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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  • 10. 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.
  • 11. 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. …”
  • 13.
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  • 16. 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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  • 19. Existing resources Conversion layers Big-data analytics WP4 VisualizeWP3 WP1 Search & retrieve WP2 WP7WP5 Dissemination & outreach WP2 WP1 WP6 HPC expertise & hardware
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  • 27. 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
  • 28. 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
  • 29.
  • 30. 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. SchefflerS. Levchenko
  • 31.
  • 32. d1 d2
  • 33. 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).
  • 34. L.M. Ghiringhelli, J. Vybiral, S.V. Levchenko, C. Draxl, and M. Scheffler, PRL 114, 105503 (2015). Free atoms Free dimers free atoms
  • 35.
  • 36. 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
  • 37. L.M. Ghiringhelli, J. Vybiral, S.V. Levchenko, C. Draxl, and M. Scheffler, PRL 114, 105503 (2015).
  • 38.