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Optimization-Based String Method for Finding minimum energy path

Communications in Computational Physics 2013年第7期14卷 265-275页

作者： Amit Samanta Weinan E Program in Applied and Computational Mathematics Princeton UniversityPrincetonNew JerseyUSA Department of Mathematics and Program in Applied and Computational Mathematics Princeton UniversityPrincetonNew JerseyUSA Beijing International Center for Mathematical Research Peking UniversityBeijingChina

We present an efficient algorithm for calculating the minimum energy path(MEP)and energy barriers between local minima on a multidimensional potential energy surface(PES).Such paths play a central role in the understanding of transition pathways between metastable *** method relies on the original formulation of the string method[***.B,66,052301(2002)],*** evolve a smooth curve along a direction normal to the *** algorithm works by performing minimization steps on hyperplanes normal to the *** the problem of finding MEP on the PES is remodeled as a set of constrained minimization *** provides the flexibility of using minimization algorithms faster than the steepest descent method used in the simplified string method[***.,126(16),164103(2007)].At the same time,it provides a more direct analog of the finite temperature string *** applicability of the algorithm is demonstrated using various examples.

关键词： Rare events string method minimum energy path dislocation nucleation

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Steric Hindrance Effect in High-Temperature Reactions

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CCS Chemistry 2020年第6期2卷 460-467页

作者： Xiongzhi Zeng Zongyang Qiu Pai Li Zhenyu Li Jinlong Yang Hefei National Laboratory for Physical Sciences at the Microscale University of Science and Technology of ChinaHefei 230026

High-temperature reactions widely exist in ***,they are difficult to characterize either experimentally or *** minimum energy path(MEP)model routinely used in computational modeling of chemical reactions is not justified to describe high-temperature reactions since high-energy structures are actively involved at high *** this study,we used methane(CH4)decomposition on Cu(111)surface as an example to compare systematically results obtained from the MEP model with those obtained from an explicit sampling of all relevant structures via ab initio molecular dynamics(AIMD)simulations at different ***,we found that,for reactions protected by strong steric hindrance effects,the MEP was still followed effectively even at a temperature close to the Cu melting *** contrast,without such protection,the flexibility of the surface Cu atoms could lead to a significant reduction of the free-energy barrier at a high ***,some earlier conclusions made about graphene growth mechanisms based on MEP calculations should be *** physical insights provided by this study could deepen our understanding of high-temperature surface reactions.

关键词： high-temperature reaction ab initio molecular dynamics minimum energy path free energy steric hindrance graphene growth

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