Time-Dependent Density Matrix Renormalization Group Algorithms for Nearly Exact Absorption and Fluorescence Spectra of Molecular Aggregates at Both Zero and Finite Temperature

We implement and apply time-dependent density matrix renormalization group (TD-DMRG) algorithms at zero and finite temperature to compute the linear absorption and fluorescence spectra of molecular aggregates. Our implementation is within a matrix product state/operator framework with an explicit treatment of the excitonic and vibrational degrees of freedom, and uses the locality of the Hamiltonian in the zero-exciton space to improve the efficiency and accuracy of the calculations. We demonstrate the power of the method by calculations on several molecular aggregate models, comparing our results against those from multi-layer multiconfiguration time- dependent Hartree and n-particle approximations. We find that TD-DMRG provides an accurate and efficient route to calculate the spectrum of molecular aggregates.Comment: 10 figure

Enhancing Cooperative Coevolution for Large Scale Optimization by Adaptively Constructing Surrogate Models

It has been shown that cooperative coevolution (CC) can effectively deal with large scale optimization problems (LSOPs) through a divide-and-conquer strategy. However, its performance is severely restricted by the current context-vector-based sub-solution evaluation method since this method needs to access the original high dimensional simulation model when evaluating each sub-solution and thus requires many computation resources. To alleviate this issue, this study proposes an adaptive surrogate model assisted CC framework. This framework adaptively constructs surrogate models for different sub-problems by fully considering their characteristics. For the single dimensional sub-problems obtained through decomposition, accurate enough surrogate models can be obtained and used to find out the optimal solutions of the corresponding sub-problems directly. As for the nonseparable sub-problems, the surrogate models are employed to evaluate the corresponding sub-solutions, and the original simulation model is only adopted to reevaluate some good sub-solutions selected by surrogate models. By these means, the computation cost could be greatly reduced without significantly sacrificing evaluation quality. Empirical studies on IEEE CEC 2010 benchmark functions show that the concrete algorithm based on this framework is able to find much better solutions than the conventional CC algorithms and a non-CC algorithm even with much fewer computation resources.Comment: arXiv admin note: text overlap with arXiv:1802.0974