Geometry optimization of periodic systems using internal coordinates -: art. no. 124508
Geometry optimization of periodic systems using internal coordinates -: art. no. 124508
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DOI：
10.1063/1.1864932
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发表时间：
2005-03-22
影响因子：
4.4
通讯作者：
Angyán, JG
中科院分区：
文献类型：
--
作者：
Bucko, T;Hafner, J;Angyán, JG
提出了一种用于内（化学）坐标周期系统结构优化的算法。除了通常的键长、键角、面外和二面角之外，内坐标还可以包括各种“晶格内坐标”，例如单元边缘长度、单元角度、单元体积等。笛卡尔（或分数）和内坐标之间的坐标变换由广义威尔逊 B 矩阵执行，这与 Kudin [J.化学。物理。 114, 2919 (2001)]包括晶格参数对所有晶胞原子位置的明确依赖性。该方法的性能（包括约束优化）在几个示例中得到了证明，例如层状和微孔材料（三水铝矿和菱沸石）以及尿素分子晶体。计算使用投影增强波形式中的从头算密度泛函理论平面波方法中的能量和力。
An algorithm is proposed for the structural optimization of periodic systems in internal (chemical) coordinates. Internal coordinates may include in addition to the usual bond lengths, bond angles, out-of-plane and dihedral angles, various "lattice internal coordinates" such as cell edge lengths, cell angles, cell volume, etc. The coordinate transformations between Cartesian (or fractional) and internal coordinates are performed by a generalized Wilson B-matrix, which in contrast to the previous formulation by Kudin [J. Chem. Phys. 114, 2919 (2001)] includes the explicit dependence of the lattice parameters on the positions of all unit cell atoms. The performance of the method, including constrained optimizations, is demonstrated on several examples, such as layered and microporous materials (gibbsite and chabazite) as well as the urea molecular crystal. The calculations used energies and forces from the ab initio density functional theory plane wave method in the projector-augmented wave formalism.