Ab initio quantum chemistry with neural-network wavefunctions
Jan Hermann, James Spencer, Kenny Choo, Antonio Mezzacapo, W. M. C. Foulkes, David Pfau, Giuseppe Carleo, Frank Noé
Topics & Concepts
Wave functionSchrödinger equationAb initioCoupled clusterArtificial neural networkComputer scienceElectronic structureQuantumQuantum Monte CarloQuantum chemistryStatistical physicsExcited stateArtificial intelligenceQuantum mechanicsPhysicsMonte Carlo methodMathematicsSupramolecular chemistryMoleculeStatisticsMachine Learning in Materials ScienceAdvanced Chemical Physics StudiesCatalysis and Oxidation Reactions