相关论文: Convergence of the Discrete Minimum Energy Path
We design a Mixed Virtual Element Method for the approximated solution to the first-order form of the acoustic wave equation. In absence of external load, the semi-discrete method exactly conserves the system energy. To integrate in time…
We address in this paper a model for the simulation of turbulent deflagrations in industrial applications. The flow is governed by the Euler equations for a variable composition mixture and the combustion modelling is based on a…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
A combination of first principle molecular dynamics (MD) simulations with a rate equation model (MD-RE approach) is presented to study the trapping and the scattering of rare gas atoms from metal surfaces. The temporal evolution of the atom…
Accurately solving PDEs with localised features requires refined meshes that adapt to the solution. Traditional numerical methods, such as finite elements, are linear in nature and often ineffective for such problems, as the mesh is not…
The polarizable embedding (PE) model is a fragment-based quantum-classical approach aimed at accurate inclusion of environment effects in quantum-mechanical response property calculations. The aim of this tutorial is to give insight into…
We consider multi-value expansion planning (MEP), a general bilevel optimization model in which a planner optimizes arbitrary functions of the dispatch outcome in the presence of a partially controllable, competitive electricity market. The…
The porous medium equation (PME) is a typical nonlinear degenerate parabolic equation. An energetic variational approach has been studied in a recent work [6], in which the trajectory equation is obtained, and a few first order accurate…
Recently a non-empirical stochastic walker algorithm has been developed to search for the minimum-energy escape paths (MEP) from the minima of the potential surface [J. Phys. Soc. Jpn. 87, 063801 (2018)]. This algorithm is novel in that it…
We study the modeling and simulation of gas pipeline networks, with a focus on fast numerical methods for the simulation of transient dynamics. The obtained mathematical model of the underlying network is represented by a nonlinear…
We discuss a method based on sampling minimally entangled typical thermal states (METTS) that can simulate finite temperature quantum systems with a computational cost comparable to ground state DMRG. Detailed implementations of each step…
Under certain conditions, the dynamics of coarse-grained models of solvated proteins can be described using a Markov state model, which tracks the evolution of populations of configurations. The transition rates among states that appear in…
The energy shaping method, Controlled Lagrangian, is a well-known approach to stabilize the under-actuated Euler Lagrange (EL) systems. In this approach, to construct a control rule, some nonlinear, nonhomogeneous partial differential…
We explore the thermodynamic geometry of a simple system that models the bistable dynamics of nucleic acid hairpins in single molecule force-extension experiments. Near equilibrium, optimal (minimum-dissipation) driving protocols are…
One of the primary uses for transmission electron microscopy (TEM) is to measure diffraction pattern images in order to determine a crystal structure and orientation. In nanobeam electron diffraction (NBED) we scan a moderately converged…
We study numerical methods for porous media equation (PME). There are two important characteristics: the finite speed propagation of the free boundary and the potential waiting time, which make the problem not easy to handle. Based on…
A recently developed model chemistry (jun-Cheap) has been slightly modified and proposed as an effective, reliable and parameter-free scheme for the computation of accurate reaction rates with special reference to astrochemical and…
We introduce two improvements in the numerical scheme to simulate collision and slow shearing of irregular particles. First, we propose an alternative approach based on simple relations to compute the frictional contact forces. The approach…
Maximum likelihood estimation (MLE) of latent variable models is often recast as the minimization of a free energy functional over an extended space of parameters and probability distributions. This perspective was recently combined with…
A space discrete approximation to a highly nonlinear reaction-diffusion system endowed with a stochastic dynamical boundary condition is analyzed and the convergence of the discrete scheme to the solution to the corresponding continuum…