Analyzing Grid-Based Direct Quantum Molecular Dynamics Using Non-Linear Dimensionality Reduction.

ABSTRACT: Grid-based schemes for simulating quantum dynamics, such as the multi-configuration time-dependent Hartree (MCTDH) method, provide highly accurate predictions of the coupled nuclear and electronic dynamics in molecular systems. Such approaches provide a multi-dimensional, time-dependent view of the system wavefunction represented on a coordinate grid; in the case of non-adiabatic simulations, additional information about the state populations adds a further layer of complexity. As such, wavepacket motion on potential energy surfaces which couple many nuclear and electronic degrees-of-freedom can be extremely challenging to analyse in order to extract physical insight beyond the usual expectation-value picture. Here, we show that non-linear dimensionality reduction (NLDR) methods, notably d

SUBMITTER: Richings GW 

PROVIDER: S-EPMC8708769 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature