Fenna–Matthews–Olson (FMO) datasets

The dynamics of the Fenna–Matthews–Olson (FMO) complex. FMO-Ia and FMO-Ib data sets: 7-site FMO model Hamiltonian parametrized by Adolphs and Renger solved with local thermalizing Lindblad master equation approach. FMO-II data set: 7-site FMO model Hamiltonian parametrized by Cho et al. solved with local thermalizing Lindblad master equation approach. FMO-III data set: 8-site FMO model Hamiltonian parametrized by Jia et al. solved with local thermalizing Lindblad master equation approach. FMO-IV data set: 8-site FMO model Hamiltonian parametrized by Olbrich et al. and Busch et al. solved with local thermalizing Lindblad master equation approach. FMO-V data set: FMO trimer based on 8-site model Hamiltonian parametrized by Olbrich et al. and Busch et al. solved with local thermalizing Lindblad master equation approach. FMO-VI data set: 8-site FMO model Hamiltonian parametrized by by Olbrich et al. and Busch et al. solved solved with hierarchical equations of motion approach. Each data set contains reduced density matrix of the electronic 7- or 8-site system. <br> See related materials in Collection at: https://doi.org/10.25452/figshare.plus.c.6389553 <br> Collection description: Simulations of the dynamics of dissipative quantum systems utilize many methods such as physics-based quantum, semiclassical, and quantum-classical as well as machine learning-based approximations, development and testing of which requires diverse data sets. Here we present a new database QD3SET-1 containing eight data sets of quantum dynamical data for two systems of broad interest, spin-boson (SB) model and the Fenna–Matthews–Olson (FMO) complex, generated with two different methods solving the dynamics, approximate local thermalizing Lindblad master equation (LTLME) and highly accurate hierarchy equations of motion (HEOM). One data set was generated with the SB model which is a two-level quantum system coupled to a harmonic environment using HEOM for 1,000 model parameters. Seven data sets were collected for the FMO complex of different sizes (7- and 8-site monomer and 24-site trimer with LTLME and 8-site monomer with HEOM) for 500–879 model parameters. Our QD3SET-1 database contains both population and coherence dynamics data and part of it has been already used for machine learning-based quantum dynamics studies.<br>