Related papers: Improved initial guess for minimum energy path cal…
In this paper we propose a contour mean calculation and interpolation method designed for averaging manual delineations of objects performed by experts and interpolate 3D layer stack images. The proposed method retains all visible…
This article provides numerical simulation of an optimal transport path from a single source to an atomic measure of equal total mass. We first construct an initial transport path, and then modify the path as much as possible by using both…
We study the problem of computing constrained shortest paths for battery electric vehicles. Since battery capacities are limited, fastest routes are often infeasible. Instead, users are interested in fast routes on which the energy…
Nonadiabatic dynamics methods are an essential tool for investigating photochemical processes. In the context of employing first principles electronic structure techniques, such simulations can be carried out in a practical manner using…
Recent advances in many-body physics have made it possible to study correlated electron systems at the two-particle level. In Dynamical Mean-Field theory, it has been shown that the metal-insulator phase diagram is closely related to the…
This paper investigates the design and analysis of minimum mean square error (MMSE) turbo decision feedback equalization (DFE), with expectation propagation (EP), for single carrier modulations. Classical non iterative DFE structures have…
The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…
We develop a simulation framework for electrostatic and transport modeling of 2D Topological insulator field-effect transistor (2D TIFETs), based solely on first-principles calculations using density functional theory (DFT). We find that…
The present work extends the randomized shortest-paths framework (RSP), interpolating between shortest-path and random-walk routing in a network, in three directions. First, it shows how to deal with equality constraints on a subset of…
The basic formal and numerical aspects of different degree interpolated moving least-squares (IMLS) methods are studied using sixteen different combinations of coordinate system for fitting and weight functions. For the application we use…
This paper presents a highly efficient implicit unified gas-kinetic particle (IUGKP) method for obtaining steady-state solutions of multi-scale phonon transport. The method adapts and reinterprets the integral solution of the BGK equation…
Rare nonadiabatic events play a central role in photochemistry but remain difficult to simulate because excited-state dynamics is computationally demanding and often stochastic. Here we introduce a deterministic and time-reversible…
Learning implicit representations has been a widely used solution for surface reconstruction from 3D point clouds. The latest methods infer a distance or occupancy field by overfitting a neural network on a single point cloud. However,…
Autonomous marine vehicles play an essential role in many ocean science and engineering applications. Planning time and energy optimal paths for these vehicles to navigate in stochastic dynamic ocean environments is essential to reduce…
Topology optimization (TO) has been widely adopted in engineering design; however, it is prone to being trapped in local optima, particularly in strongly nonlinear problems. Sensitivity-free data-driven topology design (DDTD) offers a…
Transition state or minimum energy path finding methods constitute a routine component of the computational chemistry toolkit. Standard analysis involves trajectories conventionally plotted in terms of the relative energy to the initial…
Direct access to transition state energies at low computational cost unlocks the possibility of accelerating catalyst discovery. We show that the top performing graph neural network potential trained on the OC20 dataset, a related but…
The nudged elastic band (NEB) method is one of the most widely used techniques for determining minimum-energy reaction pathways and activation barriers between known initial and final states. However, conventional implementations face steep…
The growing interest in cislunar space exploration in recent years has driven an increasing demand for efficient low-thrust missions to key cislunar orbits. These missions, typically possessing long thrust arcs, are particularly susceptible…
Trajectories provide dynamical information that is discarded in free energy calculations, for which we sought to design a scheme with the hope of saving cost for generating dynamical information. We first demonstrated that snapshots in a…