论文标题
用于计算具有复杂结构的材料的大规模DFT方法
Large-scale DFT methods for calculations of materials with complex structures
论文作者
论文摘要
大规模密度功能理论（DFT）计算为研究具有复杂结构的材料的原子和电子结构提供了强大的工具。本文回顾了征服代码中的大规模DFT计算方法，即多站点支持功能（MSSF）方法。 MSSF是属于局部区域中一组原子的基本函数的线性组合。该方法可以减少计算时间，同时保持准确性。已经评估了MSSF的准确性，以证明MSSF在各种材料中的适用性。 MSSF在具有复杂界面和非周期性结构的大型原子的大型系统上的应用表明，MSSF方法有望准确地研究具有复杂结构的材料。
Large-scale density functional theory (DFT) calculations provide a powerful tool to investigate the atomic and electronic structure of materials with complex structures. This article reviews a large-scale DFT calculation method, the multi-site support function (MSSF) method, in the CONQUEST code. MSSFs are linear combinations of the basis functions which belong to a group of atoms in a local region. The method can reduce the computational time while preserving accuracy. The accuracy of MSSFs has been assessed for bulk Si, Al, Fe and NiO and hydrated DNA, which demonstrate the applicability of the MSSFs for varied materials. The applications of MSSFs on large systems with several thousand atoms, which have complex interfaces and non-periodic structures, indicate that the MSSF method is promising for precise investigations of materials with complex structures.
