Optimization of effective atom centered potentials for london dispersion forces in density functional theory.
Optimization of effective atom centered potentials for london dispersion forces in density functional theory.
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DOI：
10.1103/physrevlett.93.153004
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发表时间：
2004-10
影响因子：
8.6
通讯作者：
O. A. von Lilienfeld;I. Tavernelli;U. Rothlisberger;D. Sebastiani
中科院分区：
文献类型：
--
作者：
O. A. von Lilienfeld;I. Tavernelli;U. Rothlisberger;D. Sebastiani
为了解决标准密度泛函理论中缺乏伦敦色散力的问题，我们在交换相关势中加入了一个有效的原子中心非定域项。使用密度泛函摄动理论和任意参考进行了这种远程校正的校准。在没有事先指定分子片段的类型和结构的情况下，我们修正的广义梯度近似密度泛函理论计算得到了氩-氩、苯-苯、石墨-石墨和氩-苯配合物的正确平衡几何形状和解离能。
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.