Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
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Abstract The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal elements. The package also facilitates a first assessment of the pseudopotentials' transferability, either in semilocal or fully separable form, by means of simple tests carried out for the free atom. Various parameterizations of the local-density approximat... Title of program: fhi98PP Catalogue Id: ADKA_v1_0 Nature of problem The norm-conserving pseudopotential concept allows for efficient and accurate ab initio electronic structure calculations of poly-atomic systems. The key features of this approach are: (i) Only the valence states need to be calculated. The core states are considered as chemically inert, and removed within the frozen-core approximation. This exploits that many chemical and physical processes are governed by the valence states but only indirectly involve the core states. (ii) The valence electrons ... Versions of this program held in the CPC repository in Mendeley Data ADKA_v1_0; fhi98PP; 10.1016/S0010-4655(98)00201-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
摘要 fhi98PP程序包可生成适配密度泛函理论（density-functional theory）总能量计算的范数守恒赝势（norm-conserving pseudopotentials），覆盖周期表中众多元素，涵盖第一周期元素与过渡金属元素。该程序包还可通过针对自由原子开展的简易测试，对半局域或完全可分离形式的赝势传递性进行初步评估。局域密度近似（local-density approximation）的多种参数化方案…… 程序名称：fhi98PP 馆藏编号：ADKA_v1_0 问题属性 范数守恒赝势概念可实现多原子体系高效且精准的从头算电子结构计算。该方法的核心特性包括：(i) 仅需计算价态电子，核心态被视为化学惰性，并在冻芯近似框架下予以剔除。这一设计利用了多数化学与物理过程由价态电子主导、仅间接涉及核心态的特点。(ii) 价电子…… 孟德莱数据（Mendeley Data）平台的CPC存储库中收录的本程序版本：ADKA_v1_0；fhi98PP；10.1016/S0010-4655(98)00201-X 本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2018年）
