Related papers: Nonadiabatic Quantum Dynamics with Frozen-Width Ga…
The application of adiabatic protocols in quantum technologies is severely limited by environmental sources of noise and decoherence. Shortcuts to adiabaticity by counterdiabatic driving constitute a powerful alternative that speed up…
The design of quantum control methods has been shown to greatly improve the performance of many evolving quantum technologies. To this end, the usage of adiabatic dynamics to drive quantum systems is seriously limited by the action of…
Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as…
Adiabatic processes are important for studying the dynamics of a time-dependent system. Conventionally, the adiabatic processes can only be achieved by varying the system slowly. We speed up both classical and quantum adiabatic processes by…
The Gaussian state description of continuous variables is adapted to describe the quantum interaction between macroscopic atomic samples and continuous-wave light beams. The formalism is very efficient: a non-linear differential equation…
We investigate a simple and robust scheme for choosing the phases of adiabatic electronic states smoothly (as a function of geometry) so as to maximize the performance of ab initio non-adiabatic dynamics methods. Our approach is based upon…
Control of the dynamics of an open quantum system is crucial in quantum information processing. Basically there are two ways: one is the control on the system and the other is tuning the bath parameters. In this paper, we use the latter to…
We present a unified approach to study continuous measurement based quantum thermal machines in static as well as adiabatically driven systems. We investigate both steady state and transient dynamics for the time-independent case. In the…
Conical intersections are ubiquitous in polyatomic molecules and responsible for a wide range of phenomena in chemistry and physics. We introduce and implement a local diabatic representation for the correlated electron-nuclear dynamics…
We present a novel, non-parametric form for compactly representing entangled many-body quantum states, which we call a `Gaussian Process State'. In contrast to other approaches, we define this state explicitly in terms of a configurational…
We develop a unified theory for the nonadiabatic wave-packet dynamics of Bloch electrons subject to slowly varying spatial and temporal perturbations. Extending the conventional wave-packet ansatz to include interband contributions, we…
A self-consistent quadratic theory is presented to account for nonlinear contributions in quantum dynamics. Evolution equations are shown to depend on higher-order gradients of the Hamiltonian, which are incorporated via their equations of…
The adiabatic theorem is an important concept in quantum mechanics, it tells that a quantum system subjected to gradually changing external conditions remains to the same instantaneous eigenstate of its Hamiltonian as it initially in. In…
A theory of electronic friction is developed using the exact factorization of the electron-nuclear wavefunction. No assumption is made regarding the electronic bath, which can be made of independent or interacting electrons, and the nuclei…
We derive and implement analytic nuclear gradients and derivative couplings for a constrained Complete Active Space Self-Consistent Field with a small active space designed to model electron or hole transfer. Using a Lagrangian formalism,…
The Gaussian phase-space representation can be used to implement quantum dynamics for fermionic particles numerically. To improve numerical results, we explore the use of dynamical diffusion gauges in such implementations. This is achieved…
In these lecture notes, partly based on a course taught at the Karpacz Winter School in March 2014, we explore the close connections between non-adiabatic response of a system with respect to macroscopic parameters and the geometry of…
Surface hopping algorithms, as an important class of quantum dynamics simulation algorithms for non-adiabatic dynamics, are typically performed in the adiabatic representation, which can break down in the presence of ill-defined adiabatic…
Understanding how non-adiabatic terms affect quantum dynamics is fundamental to improving various protocols for quantum technologies. We present a novel approach to computing the Adiabatic Gauge Potential (AGP), which gives information on…
In this article we show how Ehrenfest mean field theory can be made both a more accurate and efficient method to treat nonadiabatic quantum dynamics by combining it with the generalized quantum master equation framework. The resulting mean…