A Relaxation Time Approximation method for the efficient detection of critical states in reactive trajectories
Nikolaos Ntallis, Georgios S.E. Antipas
Abstract
We present a bespoke theoretical framework aimed at the computationally efficient Monte Carlo generation of reactive trajectories based on an ab initio potential (Density Functional Theory or higher level of theory), perturbed by a time-dependent force, within the Relaxation Time Approximation (RTA) scope.
Topics & Concepts
BespokeScope (computer science)Monte Carlo methodStatistical physicsRelaxation (psychology)Density functional theoryAb initioComputer sciencePhysicsMathematicsQuantum mechanicsMedicineStatisticsProgramming languageLawPolitical scienceInternal medicineAdvanced Chemical Physics StudiesSpectroscopy and Quantum Chemical StudiesQuantum, superfluid, helium dynamics