首页 | 本学科首页   官方微博 | 高级检索  
     


Ab initio molecular dynamics in a finite homogeneous electric field
Authors:Umari P  Pasquarello Alfredo
Affiliation:Institut de Théorie des Phénomènes Physiques (ITP), Ecole Polytechnique Fédérale de Lausanne (EPFL), Switzerland.
Abstract:We treat homogeneous electric fields within density functional calculations with periodic boundary conditions. A nonlocal energy functional depending on the applied field is used within an ab initio molecular dynamics scheme. The reliability of the method is demonstrated in the case of bulk MgO for the Born effective charges, and the high- and low-frequency dielectric constants. We evaluate the static dielectric constant by performing a damped molecular dynamics in an electric field and avoiding the calculation of the dynamical matrix. Application of this method to vitreous silica shows good agreement with experiment and illustrates its potential for systems of large size.
Keywords:
本文献已被 PubMed 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号