Related papers: Stochastic Simulation of Nonadiabatic Dynamics at …
The principle of energy conservation leads to a generalized choice of transition probability in a piecewise adiabatic representation of quantum(-classical) dynamics. Significant improvement (almost an order of magnitude, depending on the…
The nonadiabatic quantum kinetic equations and Dirac-Heisenberg-Wigner formalism for Schwinger pair production in a spatially uniform and time-varying electric field with multiple components are derived and proven to be equivalent. The…
A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new…
An approach to the quantum-classical mechanics of phase space dependent operators, which has been proposed recently, is remodeled as a formalism for wave fields. Such wave fields obey a system of coupled non-linear equations that can be…
Quantum molecular dynamics requires an accurate representation of the molecular potential energy surface from a minimal number of electronic structure calculations, particularly for nonadiabatic dynamics where excited states are required.…
We review techniques for simulating fully quantum nonadiabatic dynamics using the frozen-width moving Gaussian basis functions to represent the nuclear wavefunction. A choice of these basis functions is primarily motivated by the idea of…
We derive an exact solution of an explicitly time-dependent multichannel model of quantum mechanical nonadiabatic transitions. In the limit N >>1, where N is the number of states, we find that the survival probability of the initially…
The general idea of a stochastic gauge representation is introduced and compared with more traditional phase-space expansions, like the Wigner expansion. Stochastic gauges can be used to obtain an infinite class of positive-definite…
We consider an implementation of the adiabatic spin dynamics approach in a tight-binding description of the electronic structure. The adiabatic approximation for spin-degrees of freedom assumes that the faster electronic degrees of freedom…
Mixed-quantum-classical molecular dynamics simulation implies an effective measurement on the electronic states owing to continuously tracking the atomic forces.Based on this insight, we propose a quantum trajectory mean-field approach for…
We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…
Quantum simulation has begun to penetrate the field of quantum chemistry in hopes of efficiently calculating ground state energies and approximating real-time evolution. With modern research highlighting nonadiabatic dynamics, tunably…
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…
We clarify the role of non-adiabatic effects in a quantum pumping for a spin-boson system. When we sinusoidally control the temperatures of two reservoirs with \pi/2 phase difference, we find that the pumping current strongly depends on the…
We describe an efficient numerical method for simulating the dynamics and steady states of collective spin systems in the presence of dephasing and decay. The method is based on the Schwinger boson representation of spin operators and uses…
A non-adiabatic nuclear wavepacket dynamics simulation of the H$_2$O$^+$ de-excitation process is performed based on electronic structure calculations using the variational quantum eigensolver. The adiabatic potential energy surfaces and…
The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a perturbation. On the other hand, native multicomponent…
The exact dynamics of a system coupled to an environment can be described by an integro-differential stochastic equation of its reduced density. The influence of the environment is incorporated through a mean-field which is both stochastic…
In this thesis, it is presented a set of results in adiabatic dynamics (closed and open system) and transitionless quantum driving that promote some advances in our understanding on quantum control and Hamiltonian inverse engineering. In…
Adiabatic processes in the quantum Ising model and the anisotropic Heisenberg model are discussed. The adiabatic processes are assumed to consist in the slow variation of the strength of the magnetic field that environs the spin-systems.…