Cohen Aron J, Mori-Sánchez Paula, Yang Weitao
Department of Chemistry, Duke University, Durham, NC 27708, USA.
Science. 2008 Aug 8;321(5890):792-4. doi: 10.1126/science.1158722.
Density functional theory of electronic structure is widely and successfully applied in simulations throughout engineering and sciences. However, for many predicted properties, there are spectacular failures that can be traced to the delocalization error and static correlation error of commonly used approximations. These errors can be characterized and understood through the perspective of fractional charges and fractional spins introduced recently. Reducing these errors will open new frontiers for applications of density functional theory.
电子结构的密度泛函理论在整个工程和科学领域的模拟中得到了广泛且成功的应用。然而，对于许多预测的性质，存在一些显著的失败案例，这些案例可追溯到常用近似方法的离域误差和静态相关误差。通过最近引入的分数电荷和分数自旋的视角，可以对这些误差进行表征和理解。减少这些误差将为密度泛函理论的应用开辟新的前沿领域。
