Related papers: Nonadiabatic \textit{ab initio} Quantum Dynamics w…
The recent advancement of quantum computer hardware offers the potential to simulate quantum many-body systems beyond the capability of its classical counterparts. However, most current works focus on simulating the ground-state properties…
Quantum fluctuation relations provide a microscopic formulation of thermodynamics beyond equilibrium, but experimentally accessing many-body quantum work statistics remains an outstanding challenge. The quantum piston constitutes a…
This thesis deals with the study of dynamical properties of out-of-equilibrium quantum systems. We introduce in particular a general class of Spin-Boson models, which describe for example light-matter interaction or dissipative phenomena.…
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…
A first principles quantum formalism to describe the non-adiabatic dynamics of electrons and nuclei based on a second quantization representation (SQR) of the electronic motion combined with the usual representation of the nuclear…
Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem by first constructing high-dimensional neural network…
We develop a trajectory-based approach for excited-state molecular dynamics simulations of systems subject to an external periodic drive. We combine the exact-factorization formalism, allowing to treat electron-nuclear systems in…
An efficient algorithm to simulate dynamics of open quantum system is presented. The method describes the dynamics by unraveling stochastic wave functions converging to a density operator description. The stochastic techniques are based on…
An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…
A generalized formalism of the so-called non-adiabatic quantum molecular dynamics is presented, which applies for atomic many-body systems in external laser fields. The theory treats the nuclear dynamics and electronic transitions…
We discuss functional-integral approaches to far-from-equilibrium quantum many-body dynamics. Specific techniques considered include the two-particle-irreducible effective action and the real-time flow-equation approach. Different…
Nonadiabatic molecular dynamics simulations aim to describe the coupled electron-nuclear dynamics of molecules in excited electronic states. These simulations have been applied to understand a plethora of photochemical and photophysical…
Theoretical approaches to nonequilibrium many-body dynamics generally rest upon an adiabatic assumption, whereby the true dynamics is represented as a sequence of equilibrium states. Going beyond this simple approximation is a notoriously…
There has been rapid development of systems that yield strong interactions between freely propagating photons in one dimension via controlled coupling to quantum emitters. This raises interesting possibilities such as quantum information…
Without access to the full quantum state, modeling dissipation in an open system requires approximations. The physical soundness of such approximations relies on using realistic microscopic models of dissipation that satisfy completely…
We develop a mapping of quantum steady-state nonequilibrium to an effective equilibrium and solve the problem using a quantum simulation technique. A systematic implementation of the nonequilibrium boundary condition in steady-state is made…
The development of emerging technologies in quantum optics demands accurate models that faithfully capture genuine quantum effects. Mature semiclassical approaches reach their limits when confronted with quantized electromagnetic fields,…
Dynamics in correlated quantum matter is a hard problem, as its exact solution generally involves a computational effort that grows exponentially with the number of constituents. While a remarkable progress has been witnessed in recent…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
The dynamics of many-body fermionic systems are important in problems ranging from catalytic reactions at electrochemical surfaces, to transport through nanojunctions, and offer a prime target for quantum computing applications. Here we…