Welcome!

Our research directions focus on quantum, classical, and mixed quantum-classical techniques to describe non-equilibrium evolution in high-dimensional molecular systems.

Among our areas of special interest are ultrafast excited-state processes where coherent quantum evolution is accompanied by the environment's non-equilibrium dynamics. Our recent work in this context includes the photophysics of functional organic polymer materials:

• Burghardt, J. Chem. Theor. Comput. 21, 3297 (2025): Editorial - JCTC Special Issue on "First-Principles Simulations of Molecular Optoelectronic Materials: Elementary Excitations and Spatiotemporal Dynamics".
• Brey, Burghardt, J. Phys. Chem. Lett. 15, 1836 (2024): Coherent transient localization mechanism of interchain exciton transport in regioregular P3HT: A quantum-dynamical study.
• Brey, Binder, Martinazzo, Burghardt, Faraday Discuss., 237, 148 (2022): Signatures of coherent vibronic exciton dynamics and conformational control in two-dimensional electronic spectroscopy of conjugated polymers.

Further, we collaborate with experiment to develop tools for the photocontrol of biological assemblies, including two-photon excitation and removal of photolabile protecting groups (PPGs):

• Horz et al., J. Chem. Phys. 158, 064201 (2023): Vibrationally resolved two-photon electronic spectra including vibrational pre-excitation: Theory and application to VIPER spectroscopy with two-photon excitation.
• Aydogan-Sun et al., Phys. Chem. Chem. Phys., 27, 5046 (2025): Energy transfer booster: how a leaving group controls the excited state pathway within a caging BASHY-BODIPY dyad.

Method development focuses on

• time-dependent variational approaches [Martinazzo, Burghardt, Phys. Rev. Lett. 124, 150601 (2020)].
• Gaussian-based multiconfigurational quantum dynamics: G-MCTDH & variants [Di Maiolo, Worth, Burghardt, J. Chem. Phys. 154, 144106 (2021), Richings et al., Int. Rev. Phys. Chem. 34, 265 (2015)].
• quantum dynamics combined with neural network schemes [Koch et al., J. Chem. Phys. 151, 064121 (2019)]
• mixed quantum-classical dynamical approaches [Burghardt et al., J. Phys. A: Math. Theor. 54, 414002 (2021), Ma et al., J. Chem. Phys. 149, 244107 (2018), Roemer, Burghardt, Mol. Phys. 111, 3618 (2013)].
• hybrid approaches involving mesoscopic descriptions like classical Dynamical Density Functional Theory (DDFT) [Hughes, Baxter, Bousquet, Ramanathan, Burghardt, J. Chem. Phys. 136, 014102 (2012)].
• reduced-dimensional effective-mode models [Martinazzo, Hughes, Burghardt, Phys. Rev. E 84, 030102(R) (2011)].

We are members of the Research Training Group "Complex Scenarios of Light Control" (CLiC) dedicated to the study and design of tailored photocontrol of biological systems.