相关论文: Geometry-Preserving Nudged Elastic Band and Dimer …

The nudged elastic band (NEB) method is a commonly used approach for the calculation of minimum energy pathways of kinetic processes. However, the final paths obtained rely heavily on the nature of the initially chosen path. This often…

We demonstrate that the straightforward application of the Nudged Elastic Band (NEB) method does not determine the correct Peierls barrier of 1/2<111> screw dislocations in BCC metals. Although this method guarantees that the states…

Accurate determination of transition states is central to an understanding of reaction kinetics. Double-endpoint methods where both initial and final states are specified, such as the climbing image nudged elastic band (CI-NEB), identify…

We present a modified version of the nudged elastic band (NEB) algorithm to find minimum energy paths con-necting two known configurations. We show that replacing the harmonic band-energy term with a discretized version of the…

The discovery of a minimum energy pathway (MEP) between metastable states is crucial for scientific tasks including catalyst and biomolecular design. However, the standard nudged elastic band (NEB) algorithm requires hundreds to tens of…

The nudged elastic band (NEB) method is the standard approach for finding minimum energy paths and transition states on potential energy surfaces. Practical NEB calculations require several pre-processing steps: endpoint minimization,…

A modification of the nudged elastic band (NEB) method is presented that enables stable optimisations to be run using both the limited-memory quasi-Newton (L-BFGS) and slow-response quenched velocity Verlet (SQVV) minimisers. The…

Diamond, the hardest natural crystal, has attracted significant attention for its plasticity, which is reported to be determined by its stacking faults. Studies mainly focused on one-dimensional linear pathways in stacking transitions,…

We present a modified nudged elastic band routine that can reduce the number of force calls by more than 50% for bands with non-uniform convergence. The method, which we call "dyNEB", dynamically and selectively optimizes states based on…

We introduce two data-driven procedures for optimal estimation and inference in nonparametric models using instrumental variables. The first is a data-driven choice of sieve dimension for a popular class of sieve two-stage least squares…

The nudged-elastic band (NEB) method is modified with concomitant two climbing images (C2-NEB) to find a transition state (TS) in complex energy landscapes, such as those with serpentine minimal energy path (MEP). If a single climbing image…

The task of finding the smallest energy needed to bring a solid to its onset of mechanical instability arises in many problems in materials science, from the determination of the elasticity limit to the consistent assignment of free…

Accurate and uncertainty-aware degradation estimation is essential for predictive maintenance in safety-critical systems like rotating machinery with rolling-element bearings. Many existing uncertainty methods lack confidence calibration,…

The minimum energy path (MEP) describes the mechanism of reaction, and the energy barrier along the path can be used to calculate the reaction rate in thermal systems. The nudged elastic band (NEB) method is one of the most commonly used…

In finite systems, such as nanoparticles and gas-phase molecules, calculations of minimum energy paths (MEPs) connecting initial and final states of transitions as well as searches for saddle points are complicated by the presence of…

The nuclear fission process is a dramatic example of the large-amplitude collective motion in which the nucleus undergoes a series of shape changes before splitting into distinct fragments. This motion can be represented by a pathway in the…

Existing error-bound-based analyses for stochastic algorithms that exhibit certain descent properties, such as randomized coordinate descent and randomized projection methods, are often limited in scope and typically lead to overly…

We present the incorporation of a surrogate Gaussian Process Regression (GPR) atomistic model to greatly accelerate the rate of convergence of classical Nudged Elastic Band (NEB) calculations. In our surrogate model approach, the cost of…

Neural networks (NNs) can achieved high performance in various fields such as computer vision, and natural language processing. However, deploying NNs in resource-constrained safety-critical systems has challenges due to uncertainty in the…

We show that neural networks can be optimized to represent minimum energy paths as continuous functions, offering a flexible alternative to discrete path-search methods such as Nudged Elastic Band (NEB). Our approach parameterizes reaction…