Pseudopotentials for high-throughput DFT calculations
Kevin F. Garrity, Joseph W. Bennett, Karin M. Rabe, David Vanderbilt
Topics & Concepts
PseudopotentialDensity functional theoryBenchmark (surveying)ThroughputMaterials scienceComputer scienceComputational chemistryChemistryAtomic physicsPhysicsTelecommunicationsWirelessGeodesyGeographyInorganic Fluorides and Related CompoundsAdvanced Chemical Physics StudiesHigh-pressure geophysics and materials