ML-MCTDHporphyrin-quinone complexPhotoinduced electron transfer (ET) between a magnesium-porphyrin and benzoquinone in a model molecular complex is investigated ... Raffaele Borrellisupa/supsup*/sup, Michael Thosssupb/supsup*/sup, Haobin Wangsupc/sup &,Wolfgang Domckesupd/sup - 《Molecular Physics...
ML-MCTDH calculations thus become up to 20 times faster, and taken to the extreme, the RS-MLPF method yields extremely accurate PES representations (global root-mean-square error of $\\\sim 0.1\\\,ext{cm}^{-1}$) which still lead to only moderate computational demands for ML-MCTDH.doi...
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使用基于MAPPING哈密顿的对称准经典动力学方法和基于ML-MCTDH的量子动力学方法研究超快电子转移 超快电子转移非绝热动力学准经典动力学映射哈密顿基于MAPPING哈密顿的对称准经典动力学方法是一种高效的动力学方法,它在处理复杂体系非绝热动力学方面展示了较大潜力.本文试图评估使用该方法研究超快电子转移过程的有效性,该...
First-principles description of intra-chain exciton migration in an oligo(para-phenylene vinylene) chain. II. ML-MCTDH simulations of exciton dynamics at a torsional defectThe first-principles parameterized Frenkel-Holstein Hamiltonian developed in Paper I [R. Binder et al., J. Chem. Phys. 152,...
Accuracy of Potfit-based potential representations and its impact on the performance of (ML-)MCTDHdoi:10.1016/J.CHEMPHYS.2017.11.013Frank OttoYing-Chih ChiangDaniel PeláezNorth-HollandPrinciples and Practice of Constraint Programming
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