Related papers: Simulating conical intersection dynamics in the co…
Classical polarizable approaches have become the gold standard for simulating complex systems and processes in the condensed phase. These methods describe intrinsically dissipative polarizable media, requiring a formal definition within the…
Tracing out the environmental degrees of freedom is a necessary procedure when simulating open quantum systems. While being an essential step in deriving a tractable master equation it represents a loss of information. In situations where…
We investigate the influence of boundaries and spatial nonreciprocity on nonequilibrium driven-dissipative phase transitions. We focus on a one-dimensional lattice of nonlinear bosons described by a Lindblad master equation, where the…
The character of the interaction between an impurity vibrational mode and a heat bath leads to certain peculiarities in the relaxational dynamics of the excited states. We derive a non-Markovian equation of motion for the reduced density…
With the aim to understand the role of the constraints in the thermalisation of quantum systems, we study the dynamics of a family of kinetically constrained models arising through duality from the XXZ spin chain. We find that integrable…
We investigate the non-equilibrium quantum dynamics of a canonical light-matter system, namely the Dicke model, when the light-matter interaction is ramped up and down through a cycle across the quantum phase transition. Our calculations…
Conical intersections (CIs) are seen as the main mediators of nonadiabatic transitions; yet, mixed quantum-classical (MQC) simulations rarely, if ever, sample geometries with exactly degenerate electronic energies. Here we show that this…
The motion of electrons and nuclei in photochemical events often involve conical intersections, degeneracies between electronic states. They serve as funnels for nuclear relaxation - on the femtosecond scale - in processes where the…
Soft condensed matter structures often challenge us with complex many-body phenomena governed by collective modes spanning wide spatial and temporal domains. In order to successfully tackle such problems mesoscopic coarse-grained (CG)…
We present a comprehensive computational framework for simulating nonadiabatic molecular dynamics with explicit inclusion of geometric phase (GP) effects. Our approach is based on a generalized two-level Hamiltonian model that can represent…
In this work, we studied the relaxation dynamics of coherences of different order present in a system of two coupled nuclear spins. We used a previously designed model for intrinsic noise present in such systems which considers the Lindblad…
In the study of relaxation processes in coherent non-equilibrium dynamics of quenched quantum systems, ultracold atoms in optical superlattices with periodicity two provide a very fruitful test ground. In this work, we consider the dynamics…
A novel quantum dynamical method to simulate vibronic reaction dynamics in molecules at metal surfaces is proposed. The method is based on the hierarchical quantum master equation approach and uses a discrete variable representation of the…
A quantum two-level system immersed in a sub-Ohmic bath experiences enhanced low-frequency quantum statistical fluctuations which render the nonequilibrium quantum dynamics highly non-Markovian. Upon using the numerically exact…
The conditions under which an open quantum mechanical system may be described by mixed quantum-classical dynamics are investigated. Decoherence is studied using influence functional methods in a model composite quantum system comprising two…
The standard approach for path integral Monte Carlo simulations of open quantum systems is extended as an efficient tool to monitor the time evolution of coherences (off-diagonal elements of the reduced density matrix) also for strong…
We describe the nonzero temperature (T), low frequency (\omega) dynamics of the order parameter near quantum critical points in two spatial dimensions (d), with a special focus on the regime \hbar\omega << k_B T. For the case of a…
A novel mixed quantum-classical approach to simulating nonadiabatic dynamics of molecules at metal surfaces is presented. The method combines the numerically exact hierarchical equations of motion approach for the quantum electronic degrees…
The transient dynamics of quantum coherence of Gaussian states are investigated. The state is coupled to an external environment which can be described by a Fano-Anderson type Hamiltonian. Solving the quantum Langevin equation, we obtain…
On-the-fly quantum nonadiabatic dynamics for large systems greatly benefits from the adiabatic representation readily available from the electronic structure programs. However, frequently occurring in this representation conical…