Related papers: On-the-fly CASPT2 surface hopping dynamics
This paper presents a 2D/3D Free Surface Lattice Boltzmann Method simulation package called LBfoam for the simulation of foaming processes. The model incorporates the essential physics of foaming phenomena: gas diffusion into nucleated…
The high-speed impact of a droplet onto a flexible substrate is a highly nonlinear process of practical importance which poses formidable modelling challenges in the context of fluid-structure interaction. We present two approaches aimed at…
We introduce a novel computational framework for excited-states molecular quantum dynamics simulations driven by quantum computing-based electronic-structure calculations. This framework leverages the fewest-switches surface-hopping method…
This work aims to describe a mathematical model and a numerical method to simulate a thin anisotropic composite membrane moving and deforming in 3D space under a dynamic load of an arbitrary time and space profile. The model and the method…
This Chapter is devoted to unravel the relaxation processes taking place after photoexcitation of isolated DNA/RNA nucleobases in gas phase from a time-dependent perspective. To this aim, several methods are at hand, ranging from full…
While surface-hopping has emerged as a powerful method to simulate non-adiabatic dynamics in large molecules, the ad hoc nature of the necessary velocity adjustments and decoherence corrections in the algorithm somewhat reduces its…
Rarefied gas effects are of critical importance for the aerodynamic performance of hypersonic vehicles operating at high altitudes. In these scenarios, conventional computational fluid dynamics (CFD) solvers break down as the linear…
We propose an excited-state molecular dynamics simulation method based on variational quantum algorithms at a computational cost comparable to that of ground-state simulations. We utilize the feature that excited states can be obtained as…
PySDM is an open-source Python package for simulating the dynamics of particles undergoing condensational and collisional growth, interacting with a fluid flow and subject to chemical composition changes. It is intended to serve as a…
This research examines the nonadiabatic dynamics of cyclobutanone after excitation into the n-3s Rydberg S2 state. It stems from our contribution to the Special Topic of the Journal of Chemical Physics to test the predictive capability of…
The powerful molecular dynamics (MD) simulation is basically based on a picture that the atoms experience classical-like trajectories under the exertion of classical force field determined by the quantum mechanically solved electronic…
We discuss a theoretical approach that employs machine learning potential energy surfaces (ML-PESs) in the nonadiabatic dynamics simulation of polyatomic systems by taking 6-aminopyrimidine as a typical example. The Zhu-Nakamura theory is…
The jumping-droplet condensation, namely the out-of-plane jumping of condensed droplets upon coalescence, has been a promising technical innovation in the fields of energy harvesting, droplet manipulation, thermal management, etc., yet is…
We outline a general procedure for simulating the surface brightness of astrophysical jets (and other astronomical objects) by post-processing gas dynamical simulations of densities and temperatures using spectral line emission data from…
We report ab initio excited-state dynamics simulations on isolated thymine to investigate the mechanism of intersystem crossing, based on CASSCF potential energy surfaces and the \textsc{Sharc} surface hopping method. We show that even…
We have developed molecular dynamics codes for a short-range interaction potential that adopt both the flat-MPI and MPI/OpenMP hybrid parallelizations on the basis of a full domain decomposition strategy. Benchmark simulations involving up…
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…
Many multiphase fluid systems, such as those involving immiscible polymers or liquid-liquid systems with surfactants, have shown a breakdown of the no-slip condition at the material interface. This results in systems where the tangential…
We present a novel three-dimensional (3D) variational aeroelastic framework for flapping wing with a flexible multibody system subjected to an external incompressible turbulent flow. The proposed aeroelastic framework consists of a…
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…