When the fast bath is considered, the deviations exist between the MM-SQC and ML-MCTDH results if the high-frequency bath modes are improperly treated ... Y Xie,J Zheng,Z Lan - 《Journal of Chemical Physics》 被引量: 0发表: 2018年 High-dimensional exciton-vibrational wave-packet dynamics...
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...
ML-MCTDHX算法及其应用 摘要 弱相互作用晶格系综:Bose Hubbard方法及其推广,弱相互作用的多体系综: 平均场近似及相应的Bogoliubov修正,从一维到高维系统;从纯系综到混合系综,展开MCTDH系列方法的波函数,一维简谐势阱中量子气体的呼吸模式动力学。光晶格中“量子淬火”动力学过程,六角晶格中二元玻色混合气体的相结构。
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...
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
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,...