Related papers: Nonadiabatic Dynamics with Constrained Nuclear-Ele…
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…
Dissociative chemisorption is a key process in hydrogen-metal surface chemistry, where nonadiabatic effects due to low-lying electron-hole-pair excitations may affect reaction outcomes. Molecular dynamics with electronic friction…
We present a method to study rare nonadiabatic dynamics in open quantum systems using transition path sampling and quantum jump trajectories. As with applications of transition path sampling to classical dynamics, the method does not rely…
Adiabatic protocols are employed across a variety of quantum technologies, from implementing state preparation and individual operations that are building blocks of larger devices, to higher-level protocols in quantum annealing and…
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…
Recently, the technique of counterdiabatic driving, which provides an effective strategy for accelerating adiabatic quantum evolution, has been widely applied in the preparation of many-body quantum states. In this work, we propose a…
We examine time-resolved X-ray diffraction from molecules in the gas phase which undergo nonadiabatic avoided-crossing dynamics involving strongly coupled electrons and nuclei. Several contributions to the signal are identified,…
The localized states within the Heisenberg model of magnetism should be represented by best localized Wannier functions forming a unitary transformation of the Bloch functions of the narrowest partly filled energy bands in the metals.…
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…
We develop the method of adiabatic tracking for photo- and magneto-association of Bose-Einstein atomic condensates with models that include Kerr type nonlinearities. We show that the inclusion of these terms can produce qualitatively…
Coupled cluster theory is one of the most accurate electronic structure methods for predicting ground and excited state chemistry. However, the presence of numerical artifacts at electronic degeneracies, such as complex energies, has made…
A universal scheme is introduced to speed up the dynamics of a driven open quantum system along a prescribed trajectory of interest. This framework generalizes counterdiabatic driving to open quantum processes. Shortcuts to adiabaticity…
The recent improvement in experimental capabilities for interrogating and controlling molecular systems with ultrafast coherent light sources calls for the development of theoretical approaches that can accurately and efficiently treat…
We present a real-time path integral theory for the rate of electron transfer reactions. Using graph theoretic techniques, the dynamics is expressed in a formally exact way as a set of integral equations. With a simple approximation for the…
Accurate simulation the many-electronic nonadiabatic dynamics process at metal surfaces remains as a significant task. In this work, we present an orbital surface hopping (OSH) algorithm rigorously derived from the orbital quantum classical…
Adiabatic control is a fundamental technique for manipulating quantum systems, guided by the quantum adiabatic theorem, which ensures suppressed nonadiabatic transitions under slow parameter variations. Quantum annealing, a heuristic…
We describe a path-integral approach for including nuclear quantum effects in non-adiabatic chemical dynamics simulations. For a general physical system with multiple electronic energy levels, a corresponding isomorphic Hamiltonian is…
This article deals with non-adiabatic processes (i.e. processes excluded by the adiabatic theorem) from the geometrical (group-theoretical) point of view. An approximated formula for the probabilities of the non-adiabatic transitions is…
A connection is estabilished between the non-Abelian phases obtained via adiabatic driving and those acquired via a quantum Zeno dynamics induced by repeated projective measurements. In comparison to the adiabatic case, the Zeno dynamics is…
The powerful molecular dynamics (MD) simulation is basically based on a picture that the atoms experience classical-like trajectories under the exertion of classical force field determined by the quantum mechanically solved electronic…