Related papers: On-the-fly CASPT2 surface hopping dynamics
In this paper, we introduce our open source implementation of the Coupled Discrete Unified Gas Kinetic Scheme (CDUGKS) of https://journals.aps.org/pre/abstract/10.1103/PhysRevE.98.053310, a phase space scheme capable of handling a wide…
We present an extensive direct numerical simulation of statistically steady, homogeneous, isotropic turbulence in two-dimensional, binary-fluid mixtures with air-drag-induced friction by using the Cahn-Hilliard-Navier-Stokes equations. We…
The interactions between rocket exhaust plumes and the surface of extraterrestrial bodies during spacecraft landings involve complex multiphase flow dynamics that pose significant risk to space exploration missions. The two-phase flow is…
The Smoothed Particles Hydrodynamics (SPH) is a particle-based, meshfree, Lagrangian method used to simulate multidimensional fluids with arbitrary geometries, most commonly employed in astrophysics, cosmology, and computational…
We present a nonadiabatic classical-trajectory approach that offers the best of both worlds between fewest-switches surface hopping (FSSH) and quasiclassical mapping dynamics. This mapping approach to surface hopping (MASH) propagates the…
Using molecular dynamics simulations we study the static and dynamic properties of spherical nanoparticles (NPs) embedded in a disordered and polydisperse polymer network. Purely repulsive (RNP) as well as weakly attractive (ANP) polymer-NP…
Branches swaying in the breeze, flags rippling in the wind, and boats rocking on the water all show how aerodynamics shape natural motion -- an effect crucial for realism in vision and graphics. In this paper, we present Gaussian Swaying, a…
The dynamic behavior of a partially wetting polymer droplet driven over a nanostructured interface is studied using molecular dynamics simulations. We consider the bead-spring model to represent a polymeric liquid that partially wets a…
This article presents a new control approach and a dynamic model for engineered flapping flight with many interacting degrees of freedom. This paper explores the applications of neurobiologically inspired control systems in the form of…
On-the-fly quantum nonadiabatic dynamics for large systems greatly benefits from the adiabatic representation readily available from the electronic structure programs. However, frequently occurring in this representation conical…
A novel finite element framework is proposed for the numerical simulation of two phase flows with surface tension. The Level-Set (LS) method with piece-wise quadratic (P2) interpolation for the liquid-gas interface is used in order to reach…
Simulating transition dynamics between metastable states is a fundamental challenge in dynamical systems and stochastic processes with wide real-world applications in understanding protein folding, chemical reactions and neural activities.…
Broadband emission from relativistic outflows (jets) of active galactic nuclei (AGN) and gamma-ray bursts (GRBs) contains valuable information about the nature of the jet itself, and about the central engine which launches it. Using special…
In this work, we describe various improved implementations of the mapping approach to surface hopping (MASH) for simulating nonadiabatic dynamics. These include time-reversible and piecewise-continuous integrators, which is only formally…
We present a new adaptive resolution technique for efficient particle-based multiscale molecular dynamics (MD) simulations. The presented approach is tailor-made for molecular systems where atomistic resolution is required only in spatially…
Self-propelled droplet jumping during condensation has attractive prospects for energy harvesting, water collection and thermal management, but its real-life applications are greatly limited to the challenge of enabling a sustainable…
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…
Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction…
Complete active space self-consistent field (CASSCF) computations can be realized at polynomial cost via the variational optimization of the active-space two-electron reduced-density matrix (2-RDM). Like conventional approaches to CASSCF,…
In this work, a novel ring polymer representation for multi-level quantum system is proposed for thermal average calculations. The proposed presentation keeps the discreteness of the electronic states: besides position and momentum, each…