Related papers: Spin-mapping approach for nonadiabatic molecular d…
Nonadiabatic quantum-classical mapping approaches have significantly gained in popularity in the past several decades because they have acceptable accuracy while remaining numerically tractable even for large system sizes. In the recent few…
We add the magnetic degrees of freedom to the widely used Gaussian Approximation Potential of machine learning (ML) and present a model that describes the potential energy surface of a crystal based on the atomic coordinates as well as…
We propose to measure the importance of spin-orbit couplings (SOCs) in the nonadiabatic molecular quantum dynamics rigorously with quantum fidelity. To make the criterion practical, quantum fidelity is estimated efficiently with the…
We reformulate the full quantum dynamics of spin systems using a phase space representation based on SU(2) coherent states which generates an exact mapping of the dynamics of any spin system onto a set of stochastic differential equations.…
The global coupling of few-level quantum systems ("spins") to a discrete set of bosonic modes is a key ingredient for many applications in quantum science, including large-scale entanglement generation, quantum simulation of the dynamics of…
We present an algorithm for the simulation of the exact real-time dynamics of classical many-body systems with discrete energy levels. In the same spirit of kinetic Monte Carlo methods, a stochastic solution of the master equation is found,…
We derive an exact, continuous-variable path integral (PI) representation of the canonical partition function for electronically nonadiabatic systems. Utilizing the Stock-Thoss (ST) mapping for an N-level system, matrix elements of the…
Rare nonadiabatic reactions are a key component of many important molecular processes but are challenging to capture with direct dynamical simulations. In this paper, we combine our recently developed mapping approach to surface hopping…
We investigate a stochastic approach to non-equilibrium quantum spin systems based on recent insights linking quantum and classical dynamics. Exploiting a sequence of exact transformations, quantum expectation values can be recast as…
We present an alternative to the conventional matrix product state representation, which allows us to avoid the explicit local Hilbert space truncation many numerical methods employ. Utilising chain mappings corresponding to linear and…
The celebrated Meyer-Miller mapping model has been a useful approach for generating practical trajectory-based nonadiabatic dynamics methods. It is generally assumed that the zero-point-energy (ZPE) parameter is positive. The constraint…
Using a recently proposed measure for divisibility of a dynamical map, we study the non-Markovian character of a quantum evolution of a driven spin-$S$ system weakly coupled to a bosonic bath. The complete tomographic knowledge about the…
We present a nonadiabatic classical-trajectory approach that offers the best of both worlds between fewest-switches surface hopping (FSSH) and quasiclassical mapping dynamics. This mapping approach to surface hopping (MASH) propagates the…
Quantum dynamics of a collection of atoms subjected to phase modulation has been carefully revisited. We present an exact analysis of the evolution of a two-level system (represented by a spinor) under the action of a time-dependent matrix…
Quantum many-body phases offer unique properties and emergent phenomena, making them an active area of research. A promising approach for their experimental realization in model systems is to adiabatically follow the ground state of a…
The constraint coordinate-momentum \textit{phase space} (CPS) has recently been developed to study nonadiabatic dynamics in gas-phase and condensed-phase molecular systems. Although the CPS formulation is exact for describing the discrete…
The spin in a rotating frame has attracted a lot of attentions recently, as it deeply relates to both fundamental physics such as pseudo-magnetic field and geometric phase, and applications such as gyroscopic sensors. However, previous…
In this work, we describe various improved implementations of the mapping approach to surface hopping (MASH) for simulating nonadiabatic dynamics. These include time-reversible and piecewise-continuous integrators, which is only formally…
High control in the preparation and manipulation of states is an experimental and theoretical important task in many quantum protocols. Shortcuts to adiabaticity methods allow to obtain desirable states of a adiabatic dynamics but in short…
We use the spin-boson model to describe the dynamics of a two-level atom interacting with Fabry-P\'erot cavity modes. We solve the Schr\"odinger equation for the system-bath model without the Born-Markov approximation to derive the…