Related papers: Flexible Framework for Surface Hopping: From Hybri…
This paper proposes a scalable lattice-Boltzmann computational framework (SBoTFlow) for simulations of flexible moving objects in an incompressible fluid flow. Behavior of fluid flow formed from moving boundaries of flexible-object motions…
Adiabatic quantum computing is a powerful framework for state preparation, while its evolution time often scales quadratically in the inverse Hamiltonian spectral gap, leading to sub-optimal computational complexity. In this work, we…
By using the effective Hamiltonian approach, we present a self-consistent framework for the analysis of geometric phases and dynamically stable decoherence-free subspaces in open systems. Comparisons to the earlier works are made. This…
Quantum technologies based on adiabatic techniques can be highly effective, but often at the cost of being very slow. Here we introduce a set of experimentally realistic, non-adiabatic protocols for spatial state preparation, which yield…
Nonadiabatic molecular dynamics (NAMD) is widely used to describe hot electron relaxation and nonradiative recombination processes, but high computational costs limit its application to large supercells. Here, we implement a nonadiabatic…
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…
Excited-state nonadiabatic simulations with quantum mechanics/molecular mechanics (QM/MM) are essential to understand photoinduced processes in explicit environments. However, the high computational cost of the underlying quantum chemical…
This study introduces the FSSH-2 scheme, a redefined and numerically stable adiabatic Fewest Switches Surface Hopping (FSSH) method for mixed quantum-classical dynamics. It reformulates the standard FSSH hopping probability without…
In this work, we introduce a generalized framework for multiscale state-space modeling that incorporates nested nonlinear dynamics, with a specific focus on Bayesian learning under switching regimes. Our framework captures the complex…
We present TTCF4LAMMPS, a toolkit for performing non-equilibrium molecular dynamics (NEMD) simulations to study fluid behaviour at low shear rates using the LAMMPS software. By combining direct NEMD simulations and the transient-time…
This paper develops a smooth model identification and self-learning strategy for dynamic systems taking into account possible parameter variations and uncertainties. We have tried to solve the problem such that the model follows the changes…
In this paper, we develop a three-dimensional multiple-relaxation-time lattice Boltzmann method (MRT-LBM) based on a set of non-orthogonal basis vectors. Compared with the classical MRT-LBM based on a set of orthogonal basis vectors, the…
A general theoretical framework is derived for the recently developed multi-state trajectory (MST) approach from the time dependent Schr\"odinger equation, resulting in equations of motion for coupled nuclear-electronic dynamics equivalent…
Quantum computation by the adiabatic theorem requires a slowly varying Hamiltonian with respect to the spectral gap. We show that the Landau-Zener-St\"uckelberg oscillation phenomenon, that naturally occurs in quantum two level systems…
We present a hybrid continuum-atomistic scheme which combines molecular dynamics (MD) simulations with on-the-fly machine learning techniques for the accurate and efficient prediction of multiscale fluidic systems. By using a Gaussian…
We propose a hybrid meta-learning framework for forecasting and anomaly detection in nonlinear dynamical systems characterized by nonstationary and stochastic behavior. The approach integrates a physics-inspired simulator that captures…
We present a method to study rare nonadiabatic dynamics in open quantum systems using transition path sampling and quantum jump trajectories. As with applications of transition path sampling to classical dynamics, the method does not rely…
We perform extensive benchmark comparisons of surface hopping dynamics with numerically exact calculations for the spin-boson model over a wide range of energetic and coupling parameters as well as temperature. We find that deviations from…
We address the issues of decoherence, frustrated hops and internal consistency in surface hopping. We demonstrate that moving away from an independent-trajectory picture is the strategy which allows us to propose a robust surface hopping…
Preparing the ground state of a Hamiltonian is a problem of great significance in physics with deep implications in the field of combinatorial optimization. The adiabatic algorithm is known to return the ground state for sufficiently long…