Theoretical challenges in polaritonic chemistry
Polaritonic chemistry exploits strong light–matter coupling between molecules and confined
electromagnetic field modes to enable new chemical reactivities. In systems displaying this …
electromagnetic field modes to enable new chemical reactivities. In systems displaying this …
Ab initio nonadiabatic quantum molecular dynamics
The Born–Oppenheimer approximation underlies much of chemical simulation and provides
the framework defining the potential energy surfaces that are used for much of our pictorial …
the framework defining the potential energy surfaces that are used for much of our pictorial …
Equation-of-Motion Methods for the Calculation of Femtosecond Time-Resolved 4-Wave-Mixing and N-Wave-Mixing Signals
Femtosecond nonlinear spectroscopy is the main tool for the time-resolved detection of
photophysical and photochemical processes. Since most systems of chemical interest are …
photophysical and photochemical processes. Since most systems of chemical interest are …
Coherence in Chemistry: Foundations and Frontiers
Coherence refers to correlations in waves. Because matter has a wave-particle nature, it is
unsurprising that coherence has deep connections with the most contemporary issues in …
unsurprising that coherence has deep connections with the most contemporary issues in …
Perspective: Theory of quantum transport in molecular junctions
Molecular junctions, where single molecules are bound to metal or semiconductor
electrodes, represent a unique architecture to investigate molecules in a distinct …
electrodes, represent a unique architecture to investigate molecules in a distinct …
Effective-Hamiltonian theory of open quantum systems at strong coupling
We present the reaction-coordinate polaron-transform (RCPT) framework for generating
effective-Hamiltonian models to treat nonequilibrium open quantum systems at strong …
effective-Hamiltonian models to treat nonequilibrium open quantum systems at strong …
Few-body Bose gases in low dimensions—A laboratory for quantum dynamics
Cold atomic gases have become a paradigmatic system for exploring fundamental physics,
which at the same time allows for applications in quantum technologies. The accelerating …
which at the same time allows for applications in quantum technologies. The accelerating …
Colloquium: Multiconfigurational time-dependent Hartree approaches for indistinguishable particles
In this Colloquium, the wave-function-based multiconfigurational time-dependent Hartree
approaches to the dynamics of indistinguishable particles (MCTDH-F for fermions and …
approaches to the dynamics of indistinguishable particles (MCTDH-F for fermions and …
Tensor network simulation of multi-environmental open quantum dynamics via machine learning and entanglement renormalisation
The simulation of open quantum dynamics is a critical tool for understanding how the non-
classical properties of matter might be functionalised in future devices. However, unlocking …
classical properties of matter might be functionalised in future devices. However, unlocking …
Finite temperature quantum dynamics of complex systems: Integrating thermo‐field theories and tensor‐train methods
This review provides the fundamental theoretical tools for the development of a complete
wave‐function formalism for the study of time‐evolution of chemico‐physical systems at finite …
wave‐function formalism for the study of time‐evolution of chemico‐physical systems at finite …