Simulating Quantum Dynamics in Classical Nanoscale Environments

التفاصيل البيبلوغرافية
العنوان: Simulating Quantum Dynamics in Classical Nanoscale Environments
المؤلفون: Gabriel Hanna, Alessandro Sergi
المصدر: Theoretical Chemistry for Advanced Nanomaterials ISBN: 9789811500053
بيانات النشر: Springer, 2020.
سنة النشر: 2020
مصطلحات موضوعية: Physics, Mixed quantum-classical dynamics, Quantum-classical Liouville equation, Nonadiabatic transitions, Surface hopping, Vibrational energy transfer, Plasmonic metamolecule, Nonadiabatic transitions, Quantum-classical Liouville equation, Quantum dynamics, Mechanical Phenomena, Computation, Observable, Surface hopping, Plasmonic metamolecule, Mixed quantum-classical dynamics, Statistical physics, Quantum, Nanoscopic scale, Plasmon, Vibrational energy transfer
الوصف: In this chapter, we describe a mixed quantum-classical approach for simulating the dynamics of quantum mechanical phenomena occurring in nanoscale systems. This approach is based on the quantum-classical Liouville equation (QCLE), which prescribes the dynamics of a quantum subsystem coupled to a classical environment. We explain how the QCLE can be solved using a stochastic surface-hopping algorithm and how expectation values of observables can be computed. Schemes for reducing the number of trajectories required in these computations and for ensuring the continuous evolution of the quantum subsystem states along the trajectories are also outlined. To demonstrate the utility of these techniques, we describe two recent applications: vibrational energy transfer in an alpha-helical polypeptide and the field-driven dynamics of a plasmonic metamolecule.
اللغة: English
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ab5a21f9202015693cadfc895cf2cc4e
http://hdl.handle.net/11570/3159657
Rights: RESTRICTED
رقم الانضمام: edsair.doi.dedup.....ab5a21f9202015693cadfc895cf2cc4e
قاعدة البيانات: OpenAIRE