Norm-conserving pseudopotentials and basis sets optimized for lanthanide molecules and solid-state compounds
作者单位：Department of Chemistry and Key Laboratory of Organic Optoelectronics ＆ Molecular Engineering of the Ministry of Education Tsinghua University
会议名称：《中国化学会第五届全国核化学与放射化学青年学术研讨会》
会议日期：2019年
学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 070301[理学-无机化学]
摘 要：正We optimized pseudopotential and basis set parameters for all lanthanide elements using the relativistic, norm-conserving, separable, dual-space Gaussian-type pseudopotentials of Goedecker, Teter and Hutter （GTH） by the generalized gradient approximation （GGA） with an exchange-correlation functional of Perdew, Burke and Ernzerhof （PBE）.