Efficient quasi-classical trajectory calculations by means of neural operator architectures
Maitreyee Sharma Priyadarshini, Simone Venturi, Ivan Zanardi, Marco Panesi
Abstract
, global quasi-steady state (QSS) dissociation rate coefficients and energy relaxation times). For all these QoIs, the master equation analysis relying on SurQCT data shows an accuracy within 15% across the entire temperature regime.
Topics & Concepts
Isochoric processDissociation (chemistry)Artificial neural networkComputer scienceOperator (biology)Master equationWork (physics)Isothermal processRotational–vibrational spectroscopyThermodynamicsChemistryApplied mathematicsStatistical physicsPhysicsMathematicsPhysical chemistryArtificial intelligenceQuantum mechanicsRepressorGeneBiochemistryTranscription factorQuantumOrganic chemistryMoleculeGas Dynamics and Kinetic TheoryQuantum, superfluid, helium dynamicsPhase Equilibria and Thermodynamics