Related papers: Nonadiabatic ImF instanton rate theory
The system undergoes adiabatic evolution when its population in the instantaneous eigenbasis of its time-dependent Hamiltonian changes only negligibly. Realization of such dynamics requires slow-enough changes of the parameters of the…
Recent work [Wild et al., Nature 615, 425 (2023)] has provided an experimental break-through in the realization of a quantum-tunneling reaction involving a proton transfer. The reaction $D^-+H_2 \to H^-+HD$ has an extremely slow reaction…
Quantum control could be implemented by varying the system Hamiltonian. According to adiabatic theorem, a slowly changing Hamiltonian can approximately keep the system at the ground state during the evolution if the initial state is a…
Shortcuts to adiabaticity are alternative fast processes which reproduce the same final state as the adiabatic process in a finite or even shorter time, which have been extended from Hermitian systems to non-Hermitian systems in recent…
We propose a computationally efficient approach to the nonadiabatic time-dependent density functional theory (TDDFT) which is based on a representation of the frequency-dependent exchange correlation kernel as a response of a set of damped…
Diabatization of the molecular Hamiltonian is a standard approach to removing the singularities of nonadiabatic couplings at conical intersections of adiabatic potential energy surfaces. In general, it is impossible to eliminate the…
Counter-diabatic driving protocols were proposed as a means to do fast changes in the Hamiltonian without exciting transitions. Such driving in principle allows one to realize arbitrarily fast annealing protocols or implement fast…
Phonon properties of realistic materials are routinely calculated within the Density Functional Perturbation Theory\,(DFPT). This is a semi--classical approach where the atoms are assumed to oscillate along classical trajectories immersed…
Large amplitude collective motion is investigated for a model pairing Hamiltonian containing an avoided level crossing. A classical theory of collective motion for the adiabatic limit is applied utilising either a time-dependent mean-field…
Recently proposed non-adiabatic ring polymer molecular dynamics (NRPMD) approach has shown to provide accurate quantum dynamics by incorporating explicit electronic state descriptions and nuclear quantizations. Here, we present a rigorous…
RF-induced micromotion in trapped ion systems is typically minimised or circumvented to avoid off-resonant couplings for adiabatic processes such as multi-ion gate operations. Non-adiabatic entangling gates (so-called `fast gates') do not…
We build on the concept of eigenvector continuation to develop an efficient multi-state method for the rigorous and smooth interpolation of a small training set of many-body wavefunctions through chemical space at mean-field cost. The…
At present, several models for quantum computation have been proposed. Adiabatic quantum computation scheme particularly offers this possibility and is based on a slow enough time evolution of the system, where no transitions take place. In…
Canonical instanton theory is a widespread approach to describe the dynamics of chemical reactions in low temperature environments when tunneling effects become dominant. It is a semiclassical theory which requires locating classical…
The dynamics of a quantum phase transition is inextricably woven with the formation of excitations, as a result of the critical slowing down in the neighborhood of the critical point. We design a transitionless quantum driving through a…
We investigate the quantum mechanical origin of resistive phase transitions in solids driven by a constant electric field in the vicinity of a metal-insulator transition. We perform a nonequilibrium mean-field analysis of a…
A general theoretical framework is derived for the recently developed multi-state trajectory (MST) approach from the time dependent Schr\"odinger equation, resulting in equations of motion for coupled nuclear-electronic dynamics equivalent…
For classical many-body systems subject to Brownian dynamics we develop a superadiabatic dynamical density functional theory (DDFT) for the description of inhomogeneous fluids out-of-equilibrium. By explicitly incorporating the dynamics of…
Adiabaticity is a cornerstone of many promising approaches to quantum control, computing, and simulation. In practice, however, there is always a trade-off. Although the deleterious effects of noise can be diminished by running a control…
Mean-Field Ring Polymer Molecular Dynamics (MF-RPMD) is a powerful, efficient, and accurate method for approximate quantum dynamic simulations of multi-level system dynamics. Initial efforts to compute nonadiabatic reaction rates using…