Related papers: Stabilised Coupled Trajectory Mixed Quantum Classi…
The coupled-trajectory mixed quantum classical method (CTMQC), derived from the exact factorization approach, has successfully predicted photo-chemical dynamics in a number of interesting molecules, capturing population transfer and…
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…
We present a novel quantum-classical approach to non-adiabatic dynamics, deduced from the coupled electronic and nuclear equations in the framework of the exact factorization of the electron-nuclear wave function. The method is based on the…
In order to alleviate the computational costs of fully quantum nonadiabatic dynamics, we present a mixed quantum-classical (MQC) particle method based on the theory of Koopman wavefunctions. Although conventional MQC models often suffer…
We analyze a mixed quantum-classical algorithm recently derived from the exact factorization equations [Min, Agostini, Gross, PRL {\bf 115}, 073001 (2015)] to show the role of the different terms in the algorithm in bringing about…
We derive from a microscopic Hamiltonian a set of stochastic equations of motion for a system of spinless charged particles in an electromagnetic (EM) field based on a consistent application of a dimensionful 1/c expansion of quantum…
Simulating the molecular dynamics (MD) using classical or semi-classical trajectories provides important details for the understanding of many chemical reactions, protein folding, drug design, and solvation effects. MD simulations using…
The Energy Conserving Descent (ECD) algorithm was recently proposed (De Luca & Silverstein, 2022) as a global non-convex optimization method. Unlike gradient descent, appropriately configured ECD dynamics escape strict local minima and…
We present a new formulation of the correlated electron-ion dynamics (CEID) scheme, which systematically improves Ehrenfest dynamics by including quantum fluctuations around the mean-field atomic trajectories. We show that the method can…
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…
The dynamics of an electronic two-level system coupled to an electromagnetic field are simulated explicitly for one and three dimensional systems through semiclassical propagation of the Maxwell-Liouville equations. We consider three…
Many important quantities in quantum information science, such as entropy and entanglement, are non-linear functions of the density matrix and cannot be expressed as operator observables. Standard open-system approaches evolve only a single…
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…
Beyond the adiabatic regime, our understanding of quantum dynamics in coupled systems remains limited, and the choice of representation continues to obscure physical interpretation and simulation accuracy. Here we propose a natural and…
We perform on-the-fly non-adiabatic molecular dynamics simulations using the symmetrical quasi-classical (SQC) approach with the recently suggested molecular Tully models: ethylene and fulvene. We attempt to provide benchmarks of the SQC…
In this paper we analyze again a transition from the classical to quantum description of bound charged particles, which involves a substantial modification of the structure of their electromagnetic (EM) fields related to the well-known fact…
The exact factorization of the time-dependent electron-nuclear wavefunction has been employed successfully in the field of quantum molecular dynamics simulations for interpreting and simulating light-induced ultrafast processes. In this…
This study explores the intersection of continuous-variable quantum computing (CVQC) and classical machine learning, focusing on CVQC data encoding techniques, including Displacement encoding and squeezing encoding, alongside Instantaneous…
The understanding of how classical dynamics can emerge in closed quantum systems is a problem of fundamental importance. Remarkably, while classical behavior usually arises from coupling to thermal fluctuations or random spectral noise, it…
We introduce a simple ansatz for the wavefunction of a many-body system based on coupled forward and backward-propagating semiclassical trajectories. This method is primarily aimed at, but not limited to, treating nonequilibrium dynamics in…