DFTB Parameters for the Periodic Table: Part 1, Electronic Structure

详细信息    查看全文

• 作者：Mohammad Wahiduzzaman ; Augusto F. Oliveira ; Pier Philipsen ; Lyuben Zhechkov ; Erik van Lenthe ; Henryk A. Witek ; Thomas Heine
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2013
• 出版时间：September 10, 2013
• 年：2013
• 卷：9
• 期：9
• 页码：4006-4017
• 全文大小：823K
• 年卷期：v.9,no.9(September 10, 2013)
• ISSN：1549-9626

文摘

A parametrization scheme for the electronic part of the density-functional based tight-binding (DFTB) method that covers the periodic table is presented. A semiautomatic parametrization scheme has been developed that uses Kohn鈥揝ham energies and band structure curvatures of real and fictitious homoatomic crystal structures as reference data. A confinement potential is used to tighten the Kohn鈥揝ham orbitals, which includes two free parameters that are used to optimize the performance of the method. The method is tested on more than 100 systems and shows excellent overall performance.