Harmonic bath averaged Hamiltonian: an efficient tool to capture quantum effects of large systems.
نویسندگان
چکیده
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.
منابع مشابه
On the averaged quantum dynamics by white-noise Hamiltonians with and without dissipation
Exact results are derived on the averaged dynamics of a class of random quantum-dynamical systems in continuous space. Each member of the class is characterized by a Hamiltonian which is the sum of two parts. While one part is deterministic, timeindependent and quadratic, the Weyl-Wigner symbol of the other part is a homogeneous Gaussian random field which is delta correlated in time, but smoot...
متن کاملDissipative quantum dynamics with the surrogate Hamiltonian approach. A comparison between spin and harmonic baths.
The dissipative quantum dynamics of an anharmonic oscillator coupled to a bath is studied with the purpose of elucidating the differences between the relaxation to a spin bath and to a harmonic bath. Converged results are obtained for the spin bath by the surrogate Hamiltonian approach. This method is based on constructing a system-bath Hamiltonian, with a finite but large number of spin bath m...
متن کاملDetailed Derivation of the General Master Equation in Quantum Optics
An unoriginal but more detailed derivation that typical is presented of the master equation. 1. Assumptions We begin by outlining the assumptions which enable the canonical derivation of the master equation. Our general assumption is that our system is a harmonic oscillator (aa) which interacts with a bath of oscillators ( ∑ i bib † i ). Specifically: (1) We assume that the energy spectrum of t...
متن کاملHamiltonian Structure for Dispersive and Dissipative Dynamical Systems
We develop a Hamiltonian theory of a time dispersive and dissipative inhomogeneous medium, as described by a linear response equation respecting causality and power dissipation. The proposed Hamiltonian couples the given system to auxiliary fields, in the universal form of a so-called canonical heat bath. After integrating out the heat bath the original dissipative evolution is exactly reproduc...
متن کاملDecoherence and relaxation of a qubit coupled to a Ohmic bath directly and via a intermediate harmonic oscillator
Solid state qubits are considered to be promising candidates for realizing building blocks of quantum information processors. Many researches on the decoherence, relaxation and manipulation of qubits not only theoretically but also experimentally have been performed. Most of these researches are based on a spin boson (SB) model which is supposed being constructed with a spin (qubit or two-level...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- The journal of physical chemistry. A
دوره 116 46 شماره
صفحات -
تاریخ انتشار 2012