Regensburg 2022 – wissenschaftliches Programm
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DY: Fachverband Dynamik und Statistische Physik
DY 35: Quantum Chaos and Coherent Dynamics
DY 35.5: Vortrag
Mittwoch, 7. September 2022, 16:45–17:00, H20
NQCDynamics.jl: Nonadiabatic quantum classical dynamics in the Julia language — •James Gardner1, Oscar A. Douglas-Gallardo1, Wojciech G. Stark1, Julia Westermayr1, Svenja M. Janke1,2, Scott Habershon1, and Reinhard J. Maurer1 — 1Department of Chemistry, University of Warwick, United Kingdom — 2Institute of Advanced Study, University of Warwick, United Kingdom
Accurate and efficient methods to simulate nonadiabatic and quantum nuclear effects in high-dimensional and dissipative systems are crucial for the prediction of chemical dynamics in the condensed phase. To facilitate effective development, code sharing, and uptake of newly developed dynamics methods, it is important that software implementations can be easily accessed and built upon. In this talk, I will present the NQCDynamics.jl package, which provides a Julia language framework for established and emerging methods for performing semiclassical and mixed quantum-classical dynamics in the condensed phase. The code provides several interfaces to existing atomistic simulation frameworks, electronic structure codes, and machine learning representations. In addition to the existing methods, the package enables the development and deployment of new dynamics methods for condensed phase quantum dynamics, which I will show using examples based on model Hamiltonians and full-dimensional ab-initio systems.