Orbital-Resolved DFT<i>+U</i> for Molecules and Solids
Eric Macke, Iurii Timrov, Nicola Marzari, Lucio Colombi Ciacchi
Abstract
beyond its current boundaries. The present orbital-resolved scheme aims to provide a computationally undemanding yet accurate tool for electronic structure calculations of charge-transfer insulators, transition-metal (TM) complexes and other compounds displaying significant orbital hybridization.
Topics & Concepts
MoleculeChemical physicsComputational chemistryPhysicsComputer scienceChemistryQuantum mechanicsRare-earth and actinide compoundsAdvanced Chemical Physics StudiesInorganic Fluorides and Related Compounds