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:
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):
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.