Using ONETEP for accurate and efficient density functional calculations
Using ONETEP for accurate and efficient density functional calculations
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使用 ONETEP 进行准确高效的密度泛函计算
DOI：
10.1088/0953-8984/17/37/012
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发表时间：
2005
期刊：
影响因子：
--
通讯作者：
M. Payne
中科院分区：
文献类型：
--
作者：
Chris;P. Haynes;A. Mostofi;M. Payne
我们提出了一个详细的比较ONETEP，我们的线性标度密度泛函方法，和传统的赝势平面波方法，以证明其高精度。与全电子计算的进一步比较表明，只有最大的可用高斯基组才能匹配常规ONETEP计算的准确性。结果表明，我们的最小化过程是不病态的，并有效地实现了收敛到自洽。最后，我们目前的计算与ONETEP，约1000个原子的系统，各种各样的材料，如金属和半导体碳纳米管，晶体硅和蛋白质复合物的电子，结构和化学性质。
We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron calculations shows that only the largest available Gaussian basis sets can match the accuracy of routine ONETEP calculations. Results indicate that our minimization procedure is not ill conditioned and that convergence to self-consistency is achieved efficiently. Finally, we present calculations with ONETEP, on systems of about 1000 atoms, of electronic, structural and chemical properties of a wide variety of materials such as metallic and semiconducting carbon nanotubes, crystalline silicon and a protein complex.