优化的范数守恒Vanderbilt赝势
Optimized norm-conserving Vanderbilt pseudopotentials
摘要：
完全非局部的两个投影仪范数守恒赝势被证明是兼容的一个系统的方法来优化收敛的大小的平面波的基础。一个新的配方的优化开发，包括将其应用到正能量原子散射态的能力，并强制执行更大的连续性的赝势。本文回顾了范数守恒在多投影机上的推广，并为本文的目的进行了改写。全电子和一个和两个投影仪范数守恒赝势计算的晶格常数和体积模量的结果之间的比较是一组固体选择代表各种类型的键合和周期表的采样。
英文摘要：
Fully-nonlocal two-projector norm-conserving pseudopotentials are shown to be compatible with a systematic approach to the optimization of convergence with the size of the plane-wave basis. A new formulation of the optimization is developed, including the ability to apply it to positive-energy atomic scattering states, and to enforce greater continuity in the pseudopotential. The generalization of norm-conservation to multiple projectors is reviewed and recast for the present purposes. Comparisons among the results of all-electron and one- and two-projector norm-conserving pseudopotential calculations of lattice constants and bulk moduli are made for a group of solids chosen to represent a variety of types of bonding and a sampling of the periodic table.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
