Year: 2013
Communications in Computational Physics, Vol. 14 (2013), Iss. 2 : pp. 265–275
Abstract
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 states. Our method relies on the original formulation of the string method [Phys. Rev. B, 66, 052301 (2002)], i.e. to evolve a smooth curve along a direction normal to the curve. The algorithm works by performing minimization steps on hyperplanes normal to the curve. Therefore the problem of finding MEP on the PES is remodeled as a set of constrained minimization problems. This provides the flexibility of using minimization algorithms faster than the steepest descent method used in the simplified string method [J. Chem. Phys., 126(16), 164103 (2007)]. At the same time, it provides a more direct analog of the finite temperature string method. The applicability of the algorithm is demonstrated using various examples.
You do not have full access to this article.
Already a Subscriber? Sign in as an individual or via your institution
Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/cicp.220212.030812a
Communications in Computational Physics, Vol. 14 (2013), Iss. 2 : pp. 265–275
Published online: 2013-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 11
-
Modelling and computation of liquid crystals
Wang, Wei | Zhang, Lei | Zhang, PingwenActa Numerica, Vol. 30 (2021), Iss. P.765
https://doi.org/10.1017/S0962492921000088 [Citations: 33] -
A Local Minimax Method Using Virtual Geometric Objects: Part II—For Finding Equality Constrained Saddles
Li, Zhaoxiang | Zhou, JianxinJournal of Scientific Computing, Vol. 78 (2019), Iss. 1 P.226
https://doi.org/10.1007/s10915-018-0775-x [Citations: 6] -
A Local Minimax Method Using Virtual Geometric Objects: Part I—For Finding Saddles
Li, Zhaoxiang | Ji, Bingbing | Zhou, JianxinJournal of Scientific Computing, Vol. 78 (2019), Iss. 1 P.202
https://doi.org/10.1007/s10915-018-0774-y [Citations: 5] -
Computational simulation to determine the optimal energy requirement in a process using the improved and simplified string method
Floriano, Juan | Martinez-Contreras, Ulises | Gallo, Marco2018 Systems and Information Engineering Design Symposium (SIEDS), (2018), P.48
https://doi.org/10.1109/SIEDS.2018.8374757 [Citations: 1] -
Atomic-level designed LLZO electrolyte for LTO electrode in all-solid-state batteries with superb interfacial properties
Xu, Changgui | Xue, Yu | Zhang, Miao | Liao, NingboSurfaces and Interfaces, Vol. 40 (2023), Iss. P.103128
https://doi.org/10.1016/j.surfin.2023.103128 [Citations: 2] -
Recent developments in computational modelling of nucleation in phase transformations
Zhang, Lei | Ren, Weiqing | Samanta, Amit | Du, Qiangnpj Computational Materials, Vol. 2 (2016), Iss. 1
https://doi.org/10.1038/npjcompumats.2016.3 [Citations: 38] -
Exploring the free energy surface using ab initio molecular dynamics
Samanta, Amit | Morales, Miguel A. | Schwegler, EricThe Journal of Chemical Physics, Vol. 144 (2016), Iss. 16
https://doi.org/10.1063/1.4945653 [Citations: 13] -
Transition pathways between defect patterns in confined nematic liquid crystals
Han, Yucen | Hu, Yucheng | Zhang, Pingwen | Zhang, LeiJournal of Computational Physics, Vol. 396 (2019), Iss. P.1
https://doi.org/10.1016/j.jcp.2019.06.028 [Citations: 20] -
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
Keith, John A. | Vassilev-Galindo, Valentin | Cheng, Bingqing | Chmiela, Stefan | Gastegger, Michael | Müller, Klaus-Robert | Tkatchenko, AlexandreChemical Reviews, Vol. 121 (2021), Iss. 16 P.9816
https://doi.org/10.1021/acs.chemrev.1c00107 [Citations: 452] -
An efficient saddle search method for ordered phase transitions involving translational invariance
Cui, Gang | Jiang, Kai | Zhou, TiejunComputer Physics Communications, Vol. 306 (2025), Iss. P.109381
https://doi.org/10.1016/j.cpc.2024.109381 [Citations: 0] -
Spring pair method of finding saddle points using the minimum energy path as a compass
Cui, Gang | Jiang, KaiPhysical Review E, Vol. 110 (2024), Iss. 6
https://doi.org/10.1103/PhysRevE.110.064123 [Citations: 0] -
On the limits of coercivity in permanent magnets
Fischbacher, J. | Kovacs, A. | Oezelt, H. | Gusenbauer, M. | Schrefl, T. | Exl, L. | Givord, D. | Dempsey, N. M. | Zimanyi, G. | Winklhofer, M. | Hrkac, G. | Chantrell, R. | Sakuma, N. | Yano, M. | Kato, A. | Shoji, T. | Manabe, A.Applied Physics Letters, Vol. 111 (2017), Iss. 7
https://doi.org/10.1063/1.4999315 [Citations: 28] -
Full-dimensional neural network potential energy surface and dynamics of the CH2OO + H2O reaction
Wu, Hao | Fu, Yanlin | Dong, Wenrui | Fu, Bina | Zhang, Dong H.RSC Advances, Vol. 13 (2023), Iss. 20 P.13397
https://doi.org/10.1039/D3RA02069J [Citations: 6] -
Searching the weakest link: Demagnetizing fields and magnetization reversal in permanent magnets
Fischbacher, J. | Kovacs, A. | Exl, L. | Kühnel, J. | Mehofer, E. | Sepehri-Amin, H. | Ohkubo, T. | Hono, K. | Schrefl, T.Scripta Materialia, Vol. 154 (2018), Iss. P.253
https://doi.org/10.1016/j.scriptamat.2017.11.020 [Citations: 38] -
High entropy alloys: A focused review of mechanical properties and deformation mechanisms
George, E.P. | Curtin, W.A. | Tasan, C.C.Acta Materialia, Vol. 188 (2020), Iss. P.435
https://doi.org/10.1016/j.actamat.2019.12.015 [Citations: 1279] -
Magnetic states and dynamics of bistable square Fe nanoislands
Panagiotopoulos, Ioannis
Physica B: Condensed Matter, Vol. 574 (2019), Iss. P.411664
https://doi.org/10.1016/j.physb.2019.411664 [Citations: 0] -
Determining Rate Coefficients for the 11-Atom Reaction via Ring Polymer Molecular Dynamics Based on a 27-Dimensional Potential Energy Surface: The Reaction between anti-CH3CHOO and H2O
Liu, Lijie | Fu, Yanlin | Wu, Hao | Lu, Xiaoxiao | Dong, Wenrui | Wang, Xingan | Zhang, Dong H. | Fu, BinaThe Journal of Physical Chemistry Letters, Vol. 16 (2025), Iss. 2 P.460
https://doi.org/10.1021/acs.jpclett.4c03327 [Citations: 0] -
The thermodynamics of a liquid-solid interface at extreme conditions: A model close-packed system up to 100 GPa
Samanta, Amit | Belof, Jonathan L.The Journal of Chemical Physics, Vol. 149 (2018), Iss. 12
https://doi.org/10.1063/1.5028268 [Citations: 4] -
Vortex nucleation barriers and stable fractional vortices near boundaries in multicomponent superconductors
Maiani, Andrea | Benfenati, Andrea | Babaev, EgorPhysical Review B, Vol. 105 (2022), Iss. 22
https://doi.org/10.1103/PhysRevB.105.224507 [Citations: 4] -
Force-Free Identification of Minimum-Energy Pathways and Transition States for Stochastic Electronic Structure Theories
Iyer, Gopal R. | Whelpley, Noah | Tiihonen, Juha | Kent, Paul R. C. | Krogel, Jaron T. | Rubenstein, Brenda M.Journal of Chemical Theory and Computation, Vol. 20 (2024), Iss. 17 P.7416
https://doi.org/10.1021/acs.jctc.4c00214 [Citations: 0] -
Iterative minimization algorithm for efficient calculations of transition states
Gao, Weiguo | Leng, Jing | Zhou, XiangJournal of Computational Physics, Vol. 309 (2016), Iss. P.69
https://doi.org/10.1016/j.jcp.2015.12.056 [Citations: 16] -
Multiscale simulations toward calculating coercivity of Nd-Fe-B permanent magnets at high temperatures
Gong, Qihua | Yi, Min | Xu, Bai-XiangPhysical Review Materials, Vol. 3 (2019), Iss. 8
https://doi.org/10.1103/PhysRevMaterials.3.084406 [Citations: 29]