Overcoming the barrier of orbital-free density functional theory for molecular systems using deep learning
He Zhang, Siyuan Liu, Jiacheng You, Chang Liu, Shuxin Zheng, Ziheng Lu, Tong Wang, Nanning Zheng, Bin Shao
Topics & Concepts
Density functional theoryScalingOrbital-free density functional theoryRange (aeronautics)Statistical physicsRepresentation (politics)Atomic orbitalQuantum chemistryLocalityBasis (linear algebra)QuantumMolecular orbitalComputer scienceDeep learningMoleculePhysicsChemistryHybrid functionalQuantum mechanicsArtificial intelligenceMaterials scienceMathematicsGeometryPoliticsLinguisticsLawElectronPolitical sciencePhilosophyComposite materialSupramolecular chemistryMachine Learning in Materials ScienceComputational Drug Discovery MethodsProtein Structure and Dynamics