Related papers: Time-reversible implementation of MASH for efficie…
We derive a new criterion for estimating characteristic dynamical timescales in N-body simulations. The criterion uses the second, third, and fourth derivatives of particle positions: acceleration, jerk, and snap. It can be used for…
We present a novel semiclassical phase-space surface hopping approach that goes beyond the Born-Oppenheimer approximation and all existing surface hopping formalisms. We demonstrate that working with a correct phase-space electronic…
With light-matter interaction extending into strong regime, as well as rapid development of laser technology, systems subjecting to a time-periodic perturbation are attracted broad attention. Floquet theorem and Floquet time-independent…
We apply a flexible numerical integrator to the simulation of adiabatic quantum computation with nonlinear paths. We find that a nonlinear path may significantly improve the performance of adiabatic algorithms versus the conventional…
An algorithm for a family of self-starting high-order implicit time integration schemes with controllable numerical dissipation is proposed for both linear and nonlinear transient problems. This work builds on the previous works of the…
We present a non-iterative algorithm, FloatStepper, for coupling the motion of a rigid body and an incompressible fluid in computational fluid dynamics (CFD) simulations. The purpose of the algorithm is to remove the so-called added mass…
Nuclear Berry curvature effects emerge from electronic spin degeneracy and canlead to non-trivial spin-dependent (nonadiabatic) nuclear dynamics. However, such effects are completely neglected in all current mixed quantum-classical methods…
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 present a compartmentalized approach to finding the maximum a-posteriori (MAP) estimate of a latent time series that obeys a dynamic stochastic model and is observed through noisy measurements. We specifically consider modern signal…
We propose a general framework for a hybrid continuous-discrete algorithm that integrates continuous-time deterministic dynamics with Metropolis-Hastings steps to combine search dynamics with and without detailed balance. Our purpose is to…
The choice of numerical integrator in approximating solutions to dynamic partial differential equations depends on the smallest time-scale of the problem at hand. Large-scale deformations in elastic solids contain both shear waves and bulk…
Ehrenfest dynamics is a useful approximation for ab initio mixed quantum-classical molecular dynamics that can treat electronically nonadiabatic effects. Although a severe approximation to the exact solution of the molecular time-dependent…
In this article, we propose a Frozen Gaussian Sampling (FGS) algorithm for simulating nonadiabatic quantum dynamics at metal surfaces with a continuous spectrum. This method consists of a Monte-Carlo algorithm for sampling the initial wave…
This paper introduces a novel approach of utilizing the reconfigurable intelligent surface (RIS) for joint data modulation and signal beamforming in a multi-user downlink cellular network by leveraging the idea of backscatter communication.…
Massively parallel computer architectures create new opportunities for the performance of long-timescale molecular dynamics (MD) simulations. Here, we introduce the path-accelerated molecular dynamics (PAMD) method that takes advantage of…
A new symplectic time-reversible algorithm for numerical integration of the equations of motion in magnetic liquids is proposed. It is tested and applied to molecular dynamics simulations of a Heisenberg spin fluid. We show that the…
Symplectic integration algorithms have become popular in recent years in long-term orbital integrations because these algorithms enforce certain conservation laws that are intrinsic to Hamiltonian systems. For problems with large variations…
A new approach is developed to integrate numerically the equations of motion for systems of interacting rigid polyatomic molecules. With the aid of a leapfrog framework, we directly involve principal angular velocities into the integration,…
A theoretical justification of the empirical surface hopping method for the laser-driven molecular dynamics is given utilizing the formalism of the exact factorization of the molecular wavefunction [Abedi et al., PRL $\textbf{105}$, 123002…
The existence of explicit symplectic integrators for general nonseparable Hamiltonian systems is an open and important problem in both numerical analysis and computing in science and engineering, as explicit integrators are usually more…