State-of-the-art local correlation methods enable affordable gold standard quantum chemistry for up to hundreds of atoms
Péter R. Nagy
Abstract
which are able to match measurements within the error estimates. These applications demonstrate that modern, open-access, and broadly affordable local methods, such as LNO-CCSD(T), already enable predictive computations and atomistic insight for complicated, real-life molecular processes in realistic environments.
Topics & Concepts
Quantum chemistryCoupled clusterQuantum chemicalPerspective (graphical)Electronic correlationCluster (spacecraft)Feature (linguistics)QuantumState (computer science)Focus (optics)Statistical physicsNanotechnologyChemistryMoleculeComputer sciencePhysicsQuantum mechanicsMaterials scienceAlgorithmArtificial intelligenceOpticsSupramolecular chemistryProgramming languagePhilosophyLinguisticsAdvanced Chemical Physics StudiesSpectroscopy and Quantum Chemical StudiesMachine Learning in Materials Science