Department of Chemistry, 1102 Natural Sciences 2, University of California, Irvine, California 92697, USA.
J Chem Phys. 2012 Apr 21;136(15):150901. doi: 10.1063/1.4704546.
Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science. Electronic structure problems in a dazzling variety of fields are currently being tackled. However, DFT has many limitations in its present form: too many approximations, failures for strongly correlated systems, too slow for liquids, etc. This perspective reviews some recent progress and ongoing challenges.
密度泛函理论（DFT）是一个令人难以置信的成功案例。它的计算成本低，同时具有一定的准确性（尽管还不是化学精度），这使得 DFT 成为化学和材料科学各个分支的标准技术。目前，人们正在解决各种领域的电子结构问题。然而，DFT 在其现有形式下存在许多局限性：过多的近似，对强关联系统的失败，对液体太慢等。本文回顾了一些最近的进展和正在面临的挑战。
