QuDPy: A Python-based tool for computing ultrafast non-linear optical responses

Syed Ali Raza Shah

doi:10.1016/j.cpc.2023.108891

QuDPy: A Python-based tool for computing ultrafast non-linear optical responses

2023-11-01

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DOI：10.1016/j.cpc.2023.108891

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Nonlinear Optical Spectroscopy is a well-developed field with theoretical and experimental advances that have benefited multiple disciplines, including chemistry, biology, and physics. However, for the accurate interpretation of the corresponding multi-dimensional spectra, there is a need for precise quantum dynamical simulations based on model Hamiltonians. In this article, we present the initial release of our code, QuDPy (Quantum Dynamics in Python), which provides a robust numerical platform for performing quantum dynamics simulations based on model systems, including open quantum systems. A distinguishing feature of our approach is the ability to specify various high-order optical response pathways in the form of double-sided Feynman diagrams through a straightforward input syntax. This syntax outlines the time-ordering of ket-sided or bra-sided optical interactions acting on the time-evolving density matrix of the system. We utilize the quantum dynamics capabilities of QuTip to simulate the spectral response of complex systems, allowing us to compute virtually any n-th order optical response of the model system. To illustrate the utility of our approach, we provide a series of example calculations.Program summaryProgram Title: QuDPyCPC Library link to program files: https://doi.org/10.17632/5xm9pm24cz.1Developer's repository link: https://github.com/sa-shah/QuDPyLicensing provisions: MIT LicenseProgramming language: Python (v3.7)Supplementary material: Available as Google Colab Files. Example 1: https://tinyurl.com/y3j5jmmr Example 2: https://tinyurl.com/37vwntn5External packages:& BULL;QuTip (v.4.7) and dependencies i.e. Numpy, Matplotlib (https://qutip.org/)& BULL;UFSS Automatic Diagram Generator (https://github.com/peterarose/ufss)Nature of problem: Accurate quantum simulations of complex systems are required in order to understand and interpret multi-dimensional ultrafast spectroscopic signals. This code provides an open-source/multi-platform method that facilitates the generation of higher-order non-linear optical responses for an arbitrary molecular or material system given a model input Hamiltonian and bath model.Solution method: We use the double-sided Feynman diagram method [1, 2] to generate (symbolically) a set of response functions corresponding to the ��ℎ order non-linear response of the system to a series of laser pulses using the UFSS package [3] We then perform a series of accurate quantum dynamics calculations using the QuTip package [4] to generate the numerical response and spectra which correspond to specific experimental conditions.References[1] S. Mukamel, Principles of Nonlinear Optics and Spectroscopy, Oxford University Press, 1995.[2] P. Hamm, M. Zanni, Concepts and Methods of 2D Infrared Spectroscopy, Cambridge University Press, 2011. [3] Peter A. Rose, Jacob J. Krich, J. Chem. Phys. 154 (2021) 034109. [4] J. Johansson, P. Nation, F. Nori, Comput. Phys. Commun. 184 (4) (2013) 1234-1240.& COPY; 2023 Elsevier B.V. All rights reserved.

Keyword:

Quantum dynamics

Nonlinear responses

Ultra-fast coherent spectroscopy

QuDPy: A Python-based tool for computing ultrafast non-linear optical responses

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