DELFI: a computer oracle for recommending density functionals for excited states calculations
Davide Avagliano, Marta Skreta, Sebastian Arellano-Rubach, Alán Aspuru‐Guzik
Abstract
experiments: choosing a common functional for a series of spiropyran-merocyanine isomers and a unique functional to screen a large dataset of over 50 000 organic photovoltaic molecules, for which an extensive benchmark would be unfeasible. A corresponding web application allows DELFI to be easily run and the results to be analyzed, alleviating the hurdle of choosing the right functional for TD-DFT calculations.
Topics & Concepts
Excited stateDensity functional theoryComputer scienceOracleSet (abstract data type)Task (project management)Artificial neural networkManifold (fluid mechanics)AlgorithmArtificial intelligenceComputational chemistryChemistryQuantum mechanicsPhysicsManagementMechanical engineeringSoftware engineeringProgramming languageEngineeringEconomicsPhotochromic and Fluorescence ChemistryMachine Learning in Materials ScienceSpectroscopy and Quantum Chemical Studies