Verification, Validation, and Benchmarking
Verification of codes: Agreement with exact results or with results obtained using different codes. No comparison with experiment is made. The input given for the benchmark includes a set of physical quantities that uniquely specify the benchmark. Comparison of results can reflect differences in assumptions or approximations, as well as reflecting coding or numerical errors.
Validation of models: Establish the validity of approximations used in specific, well-defined physical models by demonstrating agreement of computed results with experimental measurements. This can also benefit from the comparison of computed results obtained using different physical models.
Benchmarking: Establish well-defined reference points from theory and experiment, often the key step in verification and validation.
Uncertainty quantification: Process of identifying and quantitatively characterizing the uncertainties in a set of processes based on experiment, theory, and simulation.
Reproducibility and Replicability: NAS report
MICCoM-3 validation and benchmarking tasks:
- electronic structure results, including comparisons between pseudopotential and all-electron calculations and spectroscopic properties— with focus on spin-defects in oxides and semiconductors
- first principles molecular dynamics (FPMD) of solid/liquid interfaces –with focus on pristine aqueous semiconductor interfaces and interfaces under bias.
MICCoM-2 validation tasks:
- V1: Optical and coherence properties of spin-defects in wide band-gap semiconductors for qubits and quantum sensors: electronic properties of spin defects; free-energy surfaces of point defects in 3-D crystals.
- V2: Phase transformations and electronic structure transitions in solids: electronic properties, defect formation energies, free energy calculations. Focused on wide-band gap semiconductors; includes oxides and molecular switches.
- V3: Interfaces in materials for energy conversion processes: electronic and structural properties. Most data from the literature. Initiated in MICCoM-I.
- V4: Nanoscale building blocks and structural and electronic properties of nanostructured materials for energy conversion: Focus on electronic properties and assembly processes.
MICCoM-1 validation tasks:
- Semiconducting Nanoparticles (SNP): What is the structure of NP-ligands interfaces and how does it influence the properties of NP assemblies?
- Thermoelectric Materials (TM): How do strain and nanostructuring influence thermal transport?
- Liquid Crystals (LC): How does one control nano building block self-assembly in liquid crystals?
- Solid/Water Interfaces (SH2O): What is the structure of interfacial layers and what controls ion diffusivity?