I properties of free atoms, symmetry, Input: definition of material - PowerPoint PPT Presentation

Level Properties Methods Size Atomic positions and nuclear charges, 10 kB I properties of free atoms, symmetry, Input: definition of material - temperature, pressure 1 MB Total energy, electron density, potential, Density-functional theory 10 MB II wavefunctions, atomic forces, optimized (DFT) and ab initio - geometry, elastic constants, etc. molecular dynamics (MD) 10 TB Excitation energies, dielectric screening, Many-body perturbation 1 GB matrix elements of Coulomb interaction, etc. theory (MBPT), III - optical spectra, electrical conductivity, DF perturbation theory, 1 TB phonon spectra, thermal conductivity, etc. ab initio MD Efficiency of solar cell, thermoelectric figure of 10 kB Modeling, output derived IV merit, turn-over frequency of catalyst, etc. - from levels I-III as a function of temperature and pressure 1 MB

𝜏 𝑇 & S Seebeck coefficient 𝑎 = * + 𝜆 ,- s electronic conductivity 𝜆 () k thermal conductivity

Level Properties Methods Size Atomic positions and nuclear charges, 10 kB Input: definition of material I properties of free atoms, symmetry, - gene temperature, pressure 1 MB Total energy, electron density, potential, Density-functional theory 10 MB II wavefunctions, atomic forces, optimized (DFT) and ab initio - geometry, elastic constants, etc. molecular dynamics (MD) 10 TB Excitation energies, dielectric screening, Many-body perturbation 1 GB matrix elements of Coulomb interaction, etc. theory (MBPT), III - optical spectra, electrical conductivity, DF perturbation theory, 1 TB phonon spectra, thermal conductivity, etc. ab initio MD Efficiency of solar cell, thermoelectric figure of Modeling, output derived 10 kB IV merit, turn-over frequency of catalyst, etc. from levels I-III - as a function of temperature and pressure phenotype 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.

Ciaran Clissman Kristian Thygesen Alessandro De Vita LRZ Munich Pintail Dublin BSC Barcelona DTU Lyngby Kings College London Claudia Draxl Matthias Scheffler HU Berlin FHI Berlin Angel Rubio Daan Frenkel MPSD Hamburg Univ. Cambridge Risto Nieminen Francesc Illas MPSCD Garching Aalto Univ. Helsinki Univ. Barcelona CSC Helsinki

Existing resources Code-dependent data

Sven Lubeck Andris Gulans

K. Lejaeghere et al., Science 351 , aad3000 (2016).

https://molmod.ugent.be/deltacodesdft

https://molmod.ugent.be/deltacodesdft

K. Lejaeghere et al., Science 351 , aad3000 (2016).

K. Lejaeghere et al., Science 351 , aad3000 (2016). Slide from S. Cottenier

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This project has received funding from the European Union’s Horizon 2020 research and innovation programme, grant agreement No 676580.