Harmonic bath averaged hamiltonian: An efficient tool to capture quantum effects of large systems

Yang Y.; Liu X.; Meuwly M.; Xiao L.; Jia S.

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Harmonic bath averaged hamiltonian: An efficient tool to capture quantum effects of large systems

机译：平均谐波浴的哈密顿量：捕获大型系统量子效应的有效工具

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Starting from a reaction path Hamiltonian, a suitably reduced harmonic bath averaged Hamiltonian is derived by averaging over all the normal mode coordinates. Generalization of the harmonic bath averaged Hamiltonian to any dimensions are performed and the feasibility to use a linear reaction path/surface are investigated and discussed. By use of a harmonic bath averaged Hamiltonian, the tunneling splitting and proton transfer dynamics of malonaldehyde is briefly discussed and shows that the harmonic bath averaged Hamiltonian is an efficient tool to capture quantum effects in larger systems.

机译：从反应路径哈密顿量开始，通过对所有正常模式坐标求平均值，得出适当降低的谐波浴平均哈密顿量。进行了谐波浴平均哈密顿量到任意尺寸的推广，并研究和讨论了使用线性反应路径/表面的可行性。通过使用谐波浴平均哈密顿量，对丙二醛的隧穿分裂和质子传递动力学进行了简要讨论，表明谐波浴平均哈密顿量是捕获较大系统中量子效应的有效工具。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2012年第46期|共6页
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Yang Y.; Liu X.; Meuwly M.; Xiao L.; Jia S.;
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1. Harmonic bath averaged hamiltonian: An efficient tool to capture quantum effects of large systems [J] . Yang Y., Liu X., Meuwly M., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2012,第46期

机译：平均谐波浴的哈密顿量：捕获大型系统量子效应的有效工具
2. Averaged semiquantum method is a useful tool to predict the decoherence of kicked harmonic oscillator system [J] . Wang Z., Jie Q.-L. Progress of Theoretical Physics . 2010,第2期

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3. Stochastic averaging of quasi-integrable Hamiltonian systems under combined harmonic and white noise excitations [J] . Z.L. Huang, W.Q. Zhu International journal of non-linear mechanics . 2004,第9期

机译：谐和白噪声激励下准可积哈密顿系统的随机平均
4. Quantum wave packet dynamics: Langevin equations for Hamiltonian systems imbedded into a heat bath [C] . Werner Ebeling, Thomas Pohl International Conference on Quantum Limits to the Second Law . 2002

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5. Theoretical studies in condensed matter physics: A. Correlation energies and wavefunctions for two interacting electrons in a harmonic quantum dot. B. Equivalent Hamiltonian without effective-mass approximation. [D] . Garcia-Castelan, Rosa Maria Guadalupe. 1998

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7. Averaged Semiquantum Method Is a Useful Tool to Predict the Decoherence of Kicked Harmonic Oscillator System [O] . Z. Wang, Q.-l. Jie 2010

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Harmonic bath averaged hamiltonian: An efficient tool to capture quantum effects of large systems

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