相关论文: Nudged-elastic band method with two climbing image…

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…

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…

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 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…

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 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,…

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…

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 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…

The modeling of solid-state transformations, such as polymorphic transitions and chemical reactions in molecular crystals, is vital for many applications including drug design or the development of new synthesis methods. However, a…

The nudged elastic band (NEB) and Dimer methods are standard tools for computing minimum-energy paths and index-one saddle points in atomistic transition problems. They are increasingly driven by surrogate or learned force models, whose…

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…

Capturing twin nucleation in full-field crystal plasticity is a long-standing problem in materials science. The challenge resides mainly in the biased regional lattice transformation associated with twin formation in defiance of its…

Path optimization methods have been widely used and highly successful for the analysis of chemical reactions. Yet, they can fail to capture intrinsically multidimensional features of potential energy surfaces (PES). We introduce the nudged…

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…

The wetting behavior of a liquid on solid substrates is governed by the nature of the effective interaction between the liquid-gas and the solid-liquid interfaces, which is described by the binding or wetting potential $g(h)$ which is an…

Stochastic electronic structure theories, e.g., Quantum Monte Carlo methods, enable highly accurate total energy calculations which in principle can be used to construct highly accurate potential energy surfaces. However, their stochastic…

The Chain-of-states(CoS) methods like nudge elastic band(NEB) method can be used to determine the minimum energy path (MEP) and transition state (TS) between two end local minima. However, the CoS methods are inefficient for difficult cases…

The minimum energy path (MEP) is the most probable transition path that connects two equilibrium states of a potential energy landscape. It has been widely used to study transition mechanisms as well as transition rates in the fields of…

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…