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

Visualize WP3

WP1

Search & retrieve WP2

WP7 WP5

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. Scheffler S. 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).

Rele

vanc

e of

a

new

tech

nolo

gy

Time