相关论文: A study of the decoherence correction derived from…

Ring Polymer Surface-Hopping (RPSH) has been recently introduced as a well-tailored method for incorporating nuclear quantum effects (NQEs), such as zero-point energy and tunneling, into non-adiabatic molecular dynamics simulations. The…

Harmonic decomposition of surfaces, such as spherical and spheroidal harmonics, is used to analyze morphology, reconstruct, and generate surface inclusions of particulate microstructures. However, obtaining high-quality meshes of…

We show how the dynamically nonlocal formulation of classical nuclear motion in the presence of quantal electronic transitions presented many years ago by Pechukas can be localized in time using time dependent perturbation theory to give an…

The aim of this work is to investigate and characterise particle behaviour in an (observationally-driven) 3D MHD model of the solar atmosphere above a slowly evolving, non-flaring active region. We use a relativistic guiding-centre particle…

Mechanochemical processes on surfaces such as the cellular cortex or epithelial sheets, play a key role in determining patterns and shape changes of biological systems. To understand the complex interplay of hydrodynamics and material flows…

In this study, novel exact solutions of the Duffing equation with their phase portraits have been proposed and reasoned. It is shown that phase trajectories are initially elliptical and become distorted in the unstable area within the…

Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional…

Decoherence is a major obstacle to any practical implementation of quantum information processing. One of the leading strategies to reduce decoherence is dynamical decoupling --- the use of an external field to average out the effect of the…

We analyse a nonadiabatic self-consistent field method by means of an exactly-solvable model. The method is based on nuclear and electronic orbitals that are functions of the cartesian coordinates in the laboratory-fixed frame. The kinetic…

This paper proposes a new method to provide the exponential convergence of both the parameter and tracking errors of the composite adaptive control system without the persistent excitation (PE) requirement. Instead, the derived composite…

We represent the method of dynamic diffusion for the approximate solution of Shroedinger equation with decoherence. Decoherence shows as the divergency of exact solution from the dynamics of diffusion swarm, which arises when the total…

We calculate the geometric phase associated to the evolution of a system subjected to decoherence through a quantum-jump approach. The method is general and can be applied to many different physical systems. As examples, two main source of…

We investigate a simple and robust scheme for choosing the phases of adiabatic electronic states smoothly (as a function of geometry) so as to maximize the performance of ab initio non-adiabatic dynamics methods. Our approach is based upon…

The Exact Factorization (XF) of molecular wavefunctions can be viewed as an 'electronic wavepacket' framework for quantum dynamics. It is an appealing alternative to the conventional non-adiabatic dynamics, unfolding in the space of coupled…

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…

Non-negative matrix factorization is a basic tool for decomposing data into the feature and weight matrices under non-negativity constraints, and in practice is often solved in the alternating minimization framework. However, it is unclear…

The aim of this work is to investigate and characterise non-thermal particle behaviour in a three-dimensional (3D) magnetohydrodynamical (MHD) model of unstable multi-threaded flaring coronal loops. We have used a numerical scheme which…

We present a preliminary surface-hopping approach for modeling intersystem crossing (ISC) dynamics between four electronic states: one singlet and one (triply degenerate) triplet. In order to incorporate all Berry force effects, the…

We study the non-Markovian decoherence and disentanglement dynamics of dissipative quantum systems with special emphasis on non-Gaussian continuous variable systems. The dynamics are described by the Hu-Paz-Zhang master equation of quantum…

We present a simulation protocol that allows for efficient sampling of the degrees of freedom of a solute in explicit solvent. The protocol involves using a non-equilibrium umbrella sampling method, in this case the recently developed…