4.7 Article

Wannier functions approach to van der Waals interactions in ABINIT

期刊

COMPUTER PHYSICS COMMUNICATIONS
卷 183, 期 3, 页码 480-485

出版社

ELSEVIER SCIENCE BV
DOI: 10.1016/j.cpc.2011.11.003

关键词

Density functional theory; Van der Waals; Wannier functions

资金

  1. CONACYT, Mexico [152153]
  2. Spanish MEC [FIS2007-65702-C02-01]
  3. Grupos Consolidados UPV/EHU del Gobierno Vasco [IT-319-07]
  4. MICINN [PTA2008-0982-I]
  5. ETORTEK-inanoGUNE
  6. e-I3 ETSF [211956]
  7. Communaute francaise de Belgique through the NAN-HYMO [ARC 07/12-003]
  8. FRS-FNRS Belgium (FRFC) [2.4.589.09.F, 2.4645.08]
  9. Walloon region Belgium (RW) [816849, WALL-ETSF]
  10. Interuniversity Attraction Poles Program - Belgian State - Belgian Science Policy [P6/42]
  11. Universidad Jorge Tadeo Lozano, Colombia

向作者/读者索取更多资源

The method to calculate van der Waals interactions based on maximally localized Wannier functions (MLWFs), proposed by Silvestrelli [Phys. Rev. Lett. 100 (2008) 053002], has been implemented within the ab initio DFT program ABINIT. In addition to a brief review of the theoretical background behind this methodology, we present the details of the implementation, which will help users to assess van der Waals corrections in both molecular and periodic systems with a negligible additional computational cost. Some tests on argon dimer, argon FCC solid, benzene dimer and bilayer of graphene are presented. A discussion about the reliability of the method is also included. (C) 2011 Elsevier B.V. All rights reserved.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.7
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据