Role of spin in the calculation of Hubbard U and Hund's J parameters from first principles
Role of spin in the calculation of Hubbard U and Hund's J parameters from first principles
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DOI：
10.1103/physrevb.98.235157
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发表时间：
2018-02
影响因子：
3.7
通讯作者：
E. Linscott;D. Cole;M. Payne;D. O'Regan
中科院分区：
文献类型：
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作者：
E. Linscott;D. Cole;M. Payne;D. O'Regan
该存储库包含用于氧化锰（MnO）和六水合过渡金属络合物（[M（H2O）6]n+，M = Ti至Zn，n = 2和/或3）的线性响应计算和DFT+U+J计算的示例输入和输出ONETEP文件。具体而言，该存储库包含：移动网络/输入（*.dat）和输出（*.onetep）文件，用于MnO上的典型DFT+U+J计算，以及必要的赝势（Mn和O）六水合过渡金属的六水合/优化结构/原子坐标，如使用用于六水合过渡金属络合物的PBE交换相关功能六水合/赝势/所有赝势优化的（Ti至Zn，以及O和H）来自[Cr（H2O）6]3线性响应计算的hexaaqua/linear_response_calculations/输入/输出文件+用于[Zn（H2O）6]2+ DFT+U+J计算的hexaaqua/dft+u_calculations/输入/输出文件和README文件。这些计算代表了相关出版物中进行的计算。
This repository contains example input and output ONETEP files for linear response calculations and DFT+U+J calculations on manganese oxide (MnO) and hexahydrated transition metal complexes ([M(H2O)6]n+, for M = Ti to Zn and n = 2 and/or 3). Specifically, the repository contains: mno/ input (*.dat) and output (*.onetep) files for a typical DFT+U+J calculation on MnO, as well as the requisite pseudopotentials (Mn and O) hexaaqua/optimised_structures/ atomic coordinates of hexahydrated transition metals as optimised using the PBE exchange-correlation functional hexaaqua/pseudopotentials/ all pseudopotentials used for the hexahydrated transition metal complexes (Ti to Zn, as well as O and H) hexaaqua/linear_response_calculations/ input/output files from linear response calculations on [Cr(H2O)6]3+ hexaaqua/dft+u_calculations/ input/output files for DFT+U+J calculation on [Zn(H2O)6]2+ and a README file. These calculations are representative of those performed in the associated publication.