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Artificial neural network potential for gold clusters

Chinese Physics B 2020年第11期29卷 86-91页

作者： Ling-Zhi Cao Peng-Ju Wang Lin-Wei Sai Jie Fu Xiang-Mei Duan School of Physical Science and Technology Ningbo UniversityNingbo 315211China Laboratory of Clean Energy Storage and Conversion Ningbo UniversityNingbo 315211China Key Laboratory of Materials Modification by Laser Ion and Electron BeamsMinistry of EducationDalian University of TechnologyDalian 116024China College of Science Hohai UniversityChangzhou 213022China

In cluster science, it is challenging to identify the ground state structures(GSS) of gold(Au) clusters. Among different search approaches, first-principles method based on density functional theory(DFT) is the most reliable one with high precision. However, as the cluster size increases, it requires more expensive computational cost and becomes *** this paper, we have developed an artificial neural network(ANN) potential for Au clusters, which is trained to the DFT binding energies and forces of 9000 Au N clusters(11 ≤ N ≤ 100). The root mean square errors of energy and force are 13.4 meV/atom and 0.4 eV/A, respectively. We demonstrate that the ANN potential has the capacity to differentiate the energy level of Au clusters and their isomers and highlight the need to further improve the accuracy. Given its excellent transferability, we emphasis that ANN potential is a promising tool to breakthrough computational bottleneck of DFT method and effectively accelerate the pre-screening of Au clusters’ GSS.

关键词： empirical potential artificial neural network gold cluster first-principles

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Physical description of the monoclinic phase of zirconia based on the bond-order characteristic of the Tersoff potential

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Frontiers of physics 2021年第3期16卷 111-123页

作者： Run-Sen Zhang Ji-Dong He Bing-Shen Wang Jin-Wu Jiang Shanghai Key Laboratory of Mechanics in Energy Engineering Shanghai Institute of Applied Mathematics and MechanicsSchool of Mechanics and Engineering ScienceShanghai UniversityShanghai200072China State Key Laboratory of Semiconductor Superlattice and Microstructure and Institute of Semiconductor Chinese Academy of SciencesBeijing100083China

Zirconia has many important phases with Zr coordination varying from six-fold in the orthorhombic phase to eight-fold in the cubic and tetragonal *** of empirical potentials to describe these zirconia phases is an important but long-standing challenge,and it is a bottleneck for theoretical investigation of large zirconia ***,instead of using the standard core—shell model,we developed a new potential for zirconia by combining the long-range Coulomb interaction and bond-order Tersoff *** bond-order characteristic of the Tersoff potential enables it to be well suited to describe the zirconia phases with different coordination *** particular,the complex monoclinic phase with two inequivalent oxygen atoms,which is difficult to describe with most existing empirical potentials,is well described by this newly developed *** potential provides reasonable predictions of most of the static and dynamic properties of various zirconia *** its clear physical essence,this potential is at least one order of magnitude faster than core—shell based potentials in molecular dynamics *** is because it does not include an ultralight shell that requires an extremely small time *** also provide potential scripts for the widely used simulation packages GULP and LAMMPS.

关键词： zirconia ZrO_(2) empirical potential molecular dynamics simulation

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