Detailed balance in the Numerical Integration of the Schrödinger Equation

Vliet, Pieter van (2021) Detailed balance in the Numerical Integration of the Schrödinger Equation. Master's Thesis / Essay, Physics.

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Abstract

In this research, I have examined two methods of including detailed balance in the oth- erwise temperature-agnostic Numerical Integration of the Schro ̈dinger Equation (NISE) method of quantum mechanical population. These methods are compared to the Hierar- chical Equations of Motion (HEOM), a ‘gold standard’ in quantum dynamics. The models studied are Frenkel exciton Hamiltonians with dynamic disorder given by overdamped Brownian harmonic oscillator coordinates. These models include subsystems of the Fenna- Matthews-Olson (FMO) complex, the LH2 complex and the amide I and II modes, along with numerous artificial systems. While not always reproducing the HEOM results closely, both methods provide an improvement on the NISE results, especially in the regime of small (or slowly-fluctuating) dynamic disorder. The computationally favourable scaling of these two methods will hopefully allow for the cheap computation of two-dimensional electronic spectra (2DES) and allow meaningful comparison to experimental results.

Item Type:	Thesis (Master's Thesis / Essay)
Supervisor name:	Jansen, T.L.C. and Borschevsky, A.
Degree programme:	Physics
Thesis type:	Master's Thesis / Essay
Language:	English
Date Deposited:	06 Dec 2021 08:51
Last Modified:	06 Dec 2021 08:51
URI:	https://fse.studenttheses.ub.rug.nl/id/eprint/26341

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