Displaying computed
Claudia Draxl scientific results
This project has received funding from the European Union’s Horizon 2020 research and innovation programme, grant agreement No 676580.
NOMAD Encyclopedia
Goal To provide a materials-oriented view on the Archive data that allows for seeing, comparing, exploring, and understanding. Challenges
Codes
>30 DMol3 ONETEP Elk ORCA Abinit exciting Qbox ABINIT FHI-aims Quantum ESPRESSO BigDFT FLEUR SIESTA CASTEP GAUSSIAN octopus CP2K GPAW TURBOMOLE CPMD MOLCAS VASP CRYSTAL NWChem WIEN2k Challenges
Codes Materials Properties >30 Practically infinite … Structural Basis sets ~ 10 categories Systems Electronic > 10 Vibrational ~Bulk10 FunctionsThermal Methods Surfaces Elastic 2D layers Thermoelectricity Density-functional theory ~ Spectroscopic10 ~ 10 with variants 1D chains Solar absorbers Ab initio molecular dynamics More … Molecules Light emission Classical molecular dynamics Nanoparticles Catalysts Wavefunction-based methods Adsorbate systems Superconductor Many-body perturbation theory Interfaces More … More to come … Nanostructures Challenges
Codes Materials Properties >30 Practically infinite … Basis sets ~ 10 categories > 10 Systems ~ 10 Methods Functions ~ 10 ~ 10 with variants Users Academia, industry, interested general public (Nearly) all kinds of combinations possible … Workflow Search criteria Search criteria Search Search criteria
x Materials page
Results Overview page
Structure + Electronic structure
VR
Methodology Thermal properties Details page
Common Tree Single information calculation
display
selec t
Summary Calculations tree
Calculations Material Method / functional Code(s) Calculation(s) Additional information
Equation of state Additional information
Statistics And much more …
Thermodynamics Phonons, thermal expansion, specific heat, …. Information system Computed quantities Methodology behind External links … Methodology Method, functional, code & version, …. More to come …
Information system Various levels System types 1D, surfaces, molecules Properties Planned Fermi surfaces Experiment More of GW (manybody theory) Complex systems Elastic properties Methodology Molecular dynamics Ongoing work
Planning document Thanks !!