首页> 外文OA文献 >Analysis of double hybrid density-functionals along the adiabatic connection
【2h】

Analysis of double hybrid density-functionals along the adiabatic connection

机译:绝热体系中双杂交密度泛函的分析   连接

代理获取
本网站仅为用户提供外文OA文献查询和代理获取服务,本网站没有原文。下单后我们将采用程序或人工为您竭诚获取高质量的原文,但由于OA文献来源多样且变更频繁,仍可能出现获取不到、文献不完整或与标题不符等情况,如果获取不到我们将提供退款服务。请知悉。

摘要

We present a graphical analysis of the adiabatic connections underlyingdouble-hybrid density-functional methods that employ second-order perturbationtheory. Approximate adiabatic connection formulae relevant to the constructionof these functionals are derived and compared directly with those calculatedusing accurate ab initio methods. The discontinuous nature of the approximateadiabatic integrands is emphasized, the discontinuities occurring atinteraction strengths which mark the transitions between regions that are: (i)described predominantly by second- order perturbation theory (ii) described bya mixture of density-functional and second-order perturbation theorycontributions and (iii) described purely by density-functional theory.Numerical examples are presented for a selection of small molecular systems andvan der Waals dimers. The impacts of commonly used approximations in each ofthe three sections of the adiabatic connection are discussed along withpossible routes for the development of improved double-hybrid methodologies.
机译:我们提出了采用二阶微扰理论的双混合密度函数方法的绝热连接的图形分析。推导了与这些功能的构建有关的近似绝热连接公式,并将其与使用精确的从头算方法计算出的公式直接比较。强调了近似绝热积分体的不连续性,在相互作用强度处出现的不连续性标志着区域之间的过渡,这些区域是:(i)主要由二阶扰动理论描述(ii)由密度函数和二阶扰动混合描述(iii)仅通过密度泛函理论进行描述。给出了用于选择小分子系统和范德华二聚体的数值示例。讨论了绝热连接的三个部分中每个部分常用的近似值的影响,以及开发改进的双杂交方法的可能途径。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
代理获取

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号