期刊
MOLECULES
卷 26, 期 24, 页码 -出版社
MDPI
DOI: 10.3390/molecules26247418
关键词
quantum dynamics; MCTDH; diffusion maps
资金
- Engineering and Physical Sciences Research Council [EP/S028986/1]
- EPSRC [EP/R020477/1, EP/S028986/1] Funding Source: UKRI
Grid-based schemes for simulating quantum dynamics, such as MCTDH, provide accurate predictions of coupled nuclear and electronic dynamics in molecular systems. Non-linear dimensionality reduction methods, like diffusion maps, can be adapted to extract information from grid-based wavefunction dynamics simulations, offering insight into key nuclear motions that explain observed dynamics.
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 diffusion maps, can be adapted to extract information from grid-based wavefunction dynamics simulations, providing insight into key nuclear motions which explain the observed dynamics. This approach is demonstrated for 2-D and 9-D models of proton transfer in salicylaldimine, as well as 8-D and full 12-D simulations of cis-trans isomerization in ethene; these simulations demonstrate how NLDR can provide alternative views of wavefunction dynamics, and also highlight future developments.
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