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Development of New Density Functional Approximations
Annual Review of Physical Chemistry ( IF 14.7 ) Pub Date : 2017-05-02 00:00:00 , DOI: 10.1146/annurev-physchem-052516-044835
Neil Qiang Su 1, 2, 3, 4 , Xin Xu 1, 2, 3, 4
Affiliation  

Kohn–Sham density functional theory has become the leading electronic structure method for atoms, molecules, and extended systems. It is in principle exact, but any practical application must rely on density functional approximations (DFAs) for the exchange-correlation energy. Here we emphasize four aspects of the subject: (a) philosophies and strategies for developing DFAs; (b) classification of DFAs; (c) major sources of error in existing DFAs; and (d) some recent developments and future directions.

中文翻译:


新密度函数逼近的发展

Kohn-Sham密度泛函理论已成为原子,分子和扩展系统的主要电子结构方法。原则上讲是精确的,但是任何实际应用都必须依赖密度泛函近似(DFA)来获得交换相关能量。在这里,我们强调该主题的四个方面:(a)发展DFA的理念和策略;(b)DFA的分类;(c)现有DFA中的主要错误来源;(d)一些近期的发展和未来的方向。

更新日期:2017-05-02
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