Related papers: On-the-fly CASPT2 surface hopping dynamics
Coarse-grained (CG) conformational surface hopping (SH) adapts the concept of multisurface dynamics, initially developed to describe electronic transitions in chemical reactions, to accurately describe classical molecular dynamics at a…
We propose several linear, fully decoupled numerical schemes with first- and second-order temporal accuracy for a novel Q-tensor-based two-phase hydrodynamic model describing the coupling of active nematic liquid crystal solutions with…
Fewest-switches surface hopping (FSSH) is the most popular method for simulating photochemical processes of molecular systems. Recently, we have constructed long short-term memory (LSTM) networks as a propagator for electronic subsystems in…
We introduce a mesoscopic hydrodynamic model for drops of binary mixtures of volatile partially wetting liquids on brush-covered substrates, i.e., we model the coupled dynamics of spreading, evaporation, imbibition, diffusion and partial…
We present numerical simulations of active fluid droplets immersed in an external fluid in 2-dimensions { using} an Immersed Boundary method to simulate the fluid droplet interface as a Lagrangian mesh. We present results from two example…
We present a multiscale hybrid particle-field scheme for the simulation of relaxation and diffusion behavior of soft condensed matter systems. It combines particle-based Brownian dynamics and field-based local dynamics in an adaptive sense…
Multiscale non-equilibrium physics at large variations of local Knudsen number are encountered in applications of aerospace engineering and micro-electro-mechanical systems, such as high-speed flying vehicles and low pressure of the…
Quantum dynamics simulations are becoming a standard tool for simulating photo-excited molecular systems involving a manifold of coupled states, known as non-adiabatic dynamics. While these simulations have had many successes in explaining…
We present the simulation of the photochemical dynamics of cyclobutanone induced by the excitation of the 3s Rydberg state. For this purpose, we apply the complete active space self-consistent field method together with spin-orbit…
In this paper, we introduce a diffuse interface model for describing the dynamics of mixtures involving multiple (two or more) phases. The coupled hydrodynamical system is derived through an energetic variational approach. The total energy…
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…
The wetting dynamics of liquid particles, from coated droplets to soft capsules, holds significant technological interest. Motivated by the need to simulate liquid metal droplet with an oxidize surface layer, in this work we introduce a…
This paper presents recent investigation results on free molecular flows over a diffusely or specularly reflective ellipse, by using the gaskinetic theory. A virtual density distribution along the a diffusely reflective surface is…
Flying animals resort to fast, large-degree-of-freedom motion of flapping wings, a key feature that distinguishes them from rotary or fixed-winged robotic fliers with limited motion of aerodynamic surfaces. However, flapping-wing…
The vaporization of a freely moving drop in a uniform, high-temperature gas stream is investigated through direct numerical simulation. The incompressible Navier-Stokes equations with surface tension and phase change are solved in…
Fluid flow simulation is a highly active area with applications in a wide range of engineering problems and interactive systems. Meshless methods like the Moving Particle Semi-implicit (MPS) are a great alternative to deal efficiently with…
Droplets bouncing on a vibrated liquid bath open ways to methods of manipulating droplets, creating double emulsion and performing pilot wave model experiments. In this work, we focus on the role of the droplet deformations in the vertical…
The numerical modeling of hydraulic jumps remains challenging due to complex interactions among free-surface deformation, air entrainment and detrainment, and turbulent bubble transport. Whereas accurate prediction of these flows is…
A brief review of the existing kinetic-magnetohydrodynamic(MHD) hybrid models for the alpha particle physics in burning plasma demonstrates that the pressure-coupling scheme is equivalent to the current-coupling scheme only in a specific…
The capability of fewest-switches surface hopping (FSSH) to describe non-adiabatic dynamics of small and medium sized molecules under explicit excitation with external fields is evaluated. Different parameters in FSSH and combinations…