镧系元素
基础(线性代数)
规范(哲学)
计算机科学
理论物理学
化学
化学物理
数据科学
物理
统计物理学
认识论
数学
离子
量子力学
几何学
哲学
作者
Jun‐Bo Lu,David C. Cantu,Manh‐Thuong Nguyen,Jun Li,Vassiliki‐Alexandra Glezakou,Roger Rousseau
标识
DOI:10.1021/acs.jctc.9b00553
摘要
A complete set of pseudopotentials and accompanying basis sets for all lanthanide elements are presented based on the relativistic, norm-conserving, separable, dual-space Gaussian-type pseudopotential protocol of Goedecker, Teter, and Hutter (GTH) within the generalized gradient approximation (GGA) and the exchange–correlation functional of Perdew, Burke, and Ernzerhof (PBE). The corresponding basis sets have been molecularly optimized (MOLOPT) using a contracted form with a single set of Gaussian exponents for the s, p, and d states. The f states are uncontracted explicitly with Gaussian exponents. Moreover, the Hubbard U values for each lanthanide element, for DFT+U calculations, are also tabulated, allowing for the proper treatment of the strong on-site Coulomb interactions of localized 4f electrons. The accuracy and reliability of our GTH pseudopotentials and companion basis sets optimized for lanthanides is illustrated by a series of test calculations on lanthanide-centered molecules, and solid-state systems, with the most common oxidation states. We anticipate that these pseudopotentials and basis sets will enable larger-scale density functional theory calculations and ab initio molecular dynamics simulations of lanthanide molecules in either gas or condensed phases, as well as of solid state lanthanide-containing materials, allowing further exploration of the chemical and physical properties of lanthanide systems.
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