密度泛函理论
热化学
伦敦分散部队
范德瓦尔斯力
分子内力
原子轨道
色散(光学)
轨道自由密度泛函理论
航程(航空)
物理
混合功能
计算化学
量子力学
统计物理学
化学
材料科学
热力学
分子
电子
复合材料
摘要
Abstract Dispersion corrections to standard Kohn–Sham density functional theory (DFT) are reviewed. The focus is on computationally efficient methods for large systems that do not depend on virtual orbitals or rely on separated fragments. The recommended approaches (van der Waals density functional and DFT‐D) are asymptotically correct and can be used in combination with standard or slightly modified (short‐range) exchange–correlation functionals. The importance of the dispersion energy in intramolecular cases (conformational problems and thermochemistry) is highlighted. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 211‐228 DOI: 10.1002/wcms.30 This article is categorized under: Electronic Structure Theory > Density Functional Theory
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