von Lilienfeld O Anatole, Tavernelli Ivano, Rothlisberger Ursula, Sebastiani Daniel
Ecole Polytechnique Fédérale de Lausanne, Institut des Sciences et Ingénierie Chimiques, EPFL-BCH, CH-1015 Lausanne, Switzerland.
Phys Rev Lett. 2004 Oct 8;93(15):153004. doi: 10.1103/PhysRevLett.93.153004. Epub 2004 Oct 7.
We add an effective atom-centered nonlocal term to the exchange-correlation potential in order to cure the lack of London dispersion forces in standard density functional theory. Calibration of this long-range correction is performed using density functional perturbation theory and an arbitrary reference. Without any prior assignment of types and structures of molecular fragments, our corrected generalized gradient approximation density functional theory calculations yield correct equilibrium geometries and dissociation energies of argon-argon, benzene-benzene, graphite-graphite, and argon-benzene complexes.
我们在交换关联势中添加了一个有效的以原子为中心的非局域项，以弥补标准密度泛函理论中伦敦色散力的缺失。这种长程校正的校准是使用密度泛函微扰理论和一个任意参考进行的。在没有对分子片段的类型和结构进行任何预先指定的情况下，我们经校正的广义梯度近似密度泛函理论计算得出了氩 - 氩、苯 - 苯、石墨 - 石墨以及氩 - 苯复合物的正确平衡几何结构和解离能。
