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The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-06-27 , DOI: 10.1002/qua.26332 Pierpaolo Morgante 1 , Roberto Peverati 1
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-06-27 , DOI: 10.1002/qua.26332 Pierpaolo Morgante 1 , Roberto Peverati 1
Affiliation
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Density functional theory (DFT) has become ubiquitous for chemical applications in research and in education. The exact functional at the foundation of DFT is unfortunately unknown, and issues arise when choosing an approximation for a specific application. With this tutorial review, we tackle the selection problem and many related ones, such as the choices of a basis set and of an integration grid, that are often overlooked by occasional practitioners and by more experienced users as well. We offer a practical approach in the form of a commented notebook containing 12 experiences that can be run on a simple computer in just a few hours. We propose this review as a primary source for those who are willing to include DFT in their everyday research or teaching activities in a way that reflects the research advances of the field in the last couple of decades.
中文翻译：
细节中的魔鬼：关于密度泛函理论计算中一些被低估的方面的教程复习
密度泛函理论（DFT）已广泛应用于化学研究和教育中。不幸的是，DFT基础的确切功能尚不清楚，在为特定应用选择近似值时会出现问题。通过本教程的复习，我们解决了选择问题以及许多相关问题，例如基础集和集成网格的选择，这些问题经常被偶尔的从业者和更有经验的用户所忽略。我们以带注释的笔记本形式提供一种实用的方法，其中包含12种体验，可以在几小时内在一台简单的计算机上运行。
更新日期：2020-08-03
中文翻译：
细节中的魔鬼：关于密度泛函理论计算中一些被低估的方面的教程复习
密度泛函理论（DFT）已广泛应用于化学研究和教育中。不幸的是，DFT基础的确切功能尚不清楚，在为特定应用选择近似值时会出现问题。通过本教程的复习，我们解决了选择问题以及许多相关问题，例如基础集和集成网格的选择，这些问题经常被偶尔的从业者和更有经验的用户所忽略。我们以带注释的笔记本形式提供一种实用的方法，其中包含12种体验，可以在几小时内在一台简单的计算机上运行。
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