Related papers: Ring-polymer instanton theory of electron transfer…
In the present work, a theoretical study of electron-phonon (electron-ion) coupling rates in semiconductors driven out of equilibrium is performed. Transient change of optical coefficients reflects the band gap shrinkage in covalently…
We present a detailed derivation and numerical tests of a new mixed quantum-classical scheme to deal with non-adiabatic processes. The method is presented as the zero-th order approximation to the exact coupled dynamics of electrons and…
Instanton theory is an established method to calculate rate constants of chemical reactions including atom tunneling. Technical and methodological improvements increased its applicability. Still, a large number of energy and gradient…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
Based on quantum reactive-scattering theory, we propose a method for studying the electronic nonadiabaticity in collision processes involving electron-ion rearrangements. We investigate the state-to-state transition probability for…
We consider performing adiabatic rapid passage (ARP) using frequency-swept driving pulses to excite a collection of interacting two-level systems. Such a model arises in a wide range of many-body quantum systems, such as cavity QED or…
We present a general method based on nonlinear response theory to obtain effective interactions between ions in an electron gas which can also be applied to other systems where an adiabatic separation of time-scales is possible. Nonlinear…
A novel method of coherent manipulation of the electron tunneling in quantum-dots is proposed, which utilizes the quantum interference in nonadiabatic double-crossing of the discrete energy levels. In this method, we need only a smoothly…
There is currently much interest in the development of improved trajectory-based methods for the simulation of nonadiabatic processes in complex systems. An important goal for such methods is the accurate calculation of the rate constant…
The ring-polymer instanton approach is applied to compute the ground-state tunnelling splitting of four isotopomers of the formic acid dimer using the accurate PES of Qu and Bowman [Phys. Chem. Chem. Phys., 2016, 18, 24835]. As well as…
We demonstrate the existence of a strictly non-adiabatic control pathway in deprotonation of the acetylene dication. This pathway is identified experimentally by measuring a kinetic energy shift in an ion coincidence experiment. We use a…
Atom tunneling in the hydrogen atom transfer reaction of the 2,4,6-tri-tert-butylphenyl radical to 3,5-di-tert-butylneophyl, which has a short but strongly curved reaction path, was investigated using instanton theory. We found the…
A shortcut-to-adiabatic protocol for the realization of a fast and high-fidelity controlled-phase gate in Rydberg atoms is developed. The adiabatic state transfer, driven in the high-blockade limit, is sped up by compensating nonadiabatic…
We review the euclidean path-integral formalism in connection with the one-dimensional non-relativistic particle. The configurations which allow to construct a semiclassical approximation classify themselves into either topological…
Quantum adiabatic evolutions find a broad range of applications in quantum physics and quantum technologies. The traditional form of the quantum adiabatic theorem limits the speed of adiabatic evolution by the minimum energy gaps of the…
Starting from a general molecular Hamiltonian expressed in the basis of adiabatic electronic and nuclear position states, where a compact and complete expression for nonadiabatic derivative coupling (NDC) Hamiltonian term is obtained, we…
We show how to do semiclassical nonperturbative computations within the worldline approach to quantum field theory using ``worldline instantons''. These worldline instantons are classical solutions to the Euclidean worldline loop equations…
We present here a brief overview of our work in developing a convolutionless quantum master equation approach suitable for mesoscopic sized systems. Our final equation can be used in the regimes where the golden rule approach is not…
The semiclassical approximation of the worldline path integral is a powerful tool to study nonperturbative electron-positron pair creation in spacetime-dependent background fields. Finding solutions of the classical equations of motion,…
Non-adiabatic decay rates for a radio-frequency dressed magnetic trap are calculated using Fermi's Golden Rule: that is, we examine the probability for a single atom to make transitions out of the dressed trap and into a continuum in the…