Dipartimento di Fisica e Astronomia, Università di Padova, via Marzolo 8, I-35131 Padova, Italy.
J Chem Phys. 2013 Aug 7;139(5):054106. doi: 10.1063/1.4816964.
We present a new scheme to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique. With respect to the recently developed DFT/vdW-WF2 method, also based on Wannier Functions, the new approach is more general, being no longer restricted to the case of well separated interacting fragments. Moreover, it includes higher than pairwise energy contributions, coming from the dipole-dipole coupling among quantum oscillators. The method is successfully applied to the popular S22 molecular database, and also to extended systems, namely graphite and H2 adsorbed on the Cu(111) metal surface (in this case metal screening effects are taken into account). The results are also compared with those obtained by other vdW-corrected DFT schemes.
我们提出了一种新的方案，通过将量子谐振子模型与最大局域化 Wannier 函数技术相结合，将范德华（vdW）相互作用纳入近似密度泛函理论（DFT）中。与最近基于 Wannier 函数的 DFT/vdW-WF2 方法相比，新方法更加通用，不再局限于相互作用片段完全分离的情况。此外，它还包括来自量子振荡器之间的偶极-偶极耦合的高于二阶的能量贡献。该方法成功应用于流行的 S22 分子数据库，以及扩展系统，即石墨和 H2 吸附在 Cu(111)金属表面（在这种情况下，考虑了金属屏蔽效应）。结果还与其他 vdW 修正的 DFT 方案的结果进行了比较。
