Related papers: Spin-mapping approach for nonadiabatic molecular d…
Direct dynamics methods using Gaussian wavepackets have to rely only on local properties, such as gradients and hessians at the center of the wavepacket, so as to be compatible with the usual quantum chemistry methods. Matrix elements of…
The spin coherent state path integral describing the dynamics of a spin-1/2-system in a magnetic field of arbitrary time-dependence is considered. Defining the path integral as the limit of a Wiener regularized expression, the semiclassical…
We present an efficient \textit{ab initio} algorithm for quantum dynamics simulations of interacting systems that is based on the conditional decomposition of the many-body wavefunction [Phys. Rev. Lett. 113, 083003 (2014)]. Starting with…
The general form of a mapping of the spin and charge degrees of freedom of electrons onto spinless fermions and local `spin'-1/2 operators is derived. The electron Hilbert space is mapped onto a tensor productspin-charge Hilbert space. The…
We develop a classical mapping approach suitable to describe vibrationally coupled charge transport in molecular junctions based on the Cartesian mapping for many-electron systems [J. Chem. Phys. 137, 154107 (2012)]. To properly describe…
We consider the process of a single-spin measurement using magnetic resonance force microscopy (MRFM) as an example of a truly continuous measurement in quantum mechanics. This technique is also important for different applications,…
A novel mixed quantum-classical approach to simulating nonadiabatic dynamics of molecules at metal surfaces is presented. The method combines the numerically exact hierarchical equations of motion approach for the quantum electronic degrees…
We propose a method to simulate the dynamics of spin-boson models with small crystals of trapped ions where the electronic degree of freedom of one ion is used to encode the spin while the collective vibrational degrees of freedom are…
A nonlinear dynamics semi-classical model is used to show that standard quantum spin analysis can be obtained. The model includes a classically driven nonlinear differential equation with dissipation and a semi-classical interpretation of…
We derive a formula of the nonadiabatic noncyclic Pancharatnam phase for a quantum spin-1/2 particle subject to an arbitrary magnetic field. The formula is applied to three specific kinds of magneic fields. (i) For an orientated magnetic…
In this work we propose a novel solid-state platform for creating quantum simulators based on implanted spin centers in semiconductors. We show that under the presence of an external magnetic field, an array of $S=1$ spin centers…
The quantum-classical Liouville equation describes the dynamics of a quantum subsystem coupled to a classical environment. It has been simulated using various methods, notably, surface-hopping schemes. A representation of this equation in…
The dynamics of the spin-boson Hamiltonian is considered in the stochastic approximation. The Hamiltonian describes a two-level system coupled to an environment and is widely used in physics, chemistry and the theory of quantum measurement.…
The simulation of non-Markovian quantum dynamics plays an important role in the understanding of charge and exciton dynamics in the condensed phase environment, and yet it remains computationally expensive on classical computers. We have…
It is possible to simulate the dynamics of a single spin-$1/2$ ($\mathsf{PT~}$ symmetric) system by conveniently embedding it into a subspace of a larger Hilbert space with unitary dynamics. Our goal is to formulate a many body…
Trajectory-based mixed quantum-classical approaches to coupled electron-nuclear dynamics suffer from well-studied problems such as the lack of (or incorrect account for) decoherence in the trajectory surface hopping method and the inability…
As a paradigmatic model of open quantum system, the spin-boson model is widely used in theoretical and experimental investigations. Beyond the weak coupling limit, the spin dynamics can be described by a time-nonlocal generalized master…
We simulate the nonadiabatic dynamics of photo-induced isomerization and dissociation in ethylene using ab initio classical trajectories in an extended phase space of nuclear and electronic variables. This is achieved by employing the…
Classical nonlinear theories are highly successful in describing far-from-equilibrium dynamics of magnets, encompassing phenomena such as parametric resonance, ultrafast switching, and even chaos. However, at ultrashort length and time…
Accurate and efficient simulation of nonadiabatic dynamics is highly desirable for understanding charge and energy transfer in complex systems. A key criterion for obtaining an accurate method is conservation of the Quantum Boltzmann…