Pseudopotentials for high-throughput DFT calculations
Pseudopotentials for high-throughput DFT calculations
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DOI：
10.1016/j.commatsci.2013.08.053
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发表时间：
2014-01-01
影响因子：
3.3
通讯作者：
Vanderbilt, David
中科院分区：
文献类型：
--
作者：
Garrity, Kevin F.;Bennett, Joseph W.;Vanderbilt, David
在材料的计算设计和优化中越来越多地使用高通量密度泛函理论（DFT）计算，需要一套全面的软的和可转移的赝势。在这里，我们提出了一个新的开源“GBRV”超软伪势库的设计标准和测试结果，该库已被优化用于高通量DFT计算。为了验证其准确性，我们将GBRV电位以及文献中可用的其他两个伪电位集作为全电子计算的基准。这些结果使我们能够得出关于在各种化学环境中现代赝势的准确性的结论。(C) 2013 Elsevier B.V.版权所有
The increasing use of high-throughput density-functional theory (DFT) calculations in the computational design and optimization of materials requires the availability of a comprehensive set of soft and transferable pseudopotentials. Here we present design criteria and testing results for a new open-source "GBRV" ultrasoft pseudopotential library that has been optimized for use in high-throughput DFT calculations. We benchmark the GBRV potentials, as well as two other pseudopotential sets available in the literature, to all-electron calculations in order to validate their accuracy. The results allow us to draw conclusions about the accuracy of modern pseudopotentials in a variety of chemical environments. (C) 2013 Elsevier B.V. All rights reserved.