...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Physical review >Molecular bonding with the RPAx: From weak dispersion forces to strong correlation
【24h】

Molecular bonding with the RPAx: From weak dispersion forces to strong correlation

机译：与RPAx的分子键合：从弱分散力到强相关性

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

In a recent paper [Phys. Rev. B 90, 125150 (2014)], we showed that the random phase approximation with exchange (RPAx) gives accurate total energies for a diverse set of systems including the high and low density regime of the homogeneous electron gas, the N_2 molecule, and the H_2 molecule at dissociation. In this paper, we present results for the van der Waals bonded Ar_2 and Kr_2 dimers and demonstrate that the RPAx gives superior dispersion forces as compared to the RPA. We then show that this improved description is crucial for the bond formation of the Mg_2 molecule. In addition, the RPAx performs better for the Be_2 dissociation curve at large nuclear separation but, similar to the RPA, fails around equilibrium due to the build up of a large repulsion hump. For the strongly correlated LiH molecule at dissociation we have also calculated the RPAx potential and find that the correlation peak at the bond midpoint is overestimated as compared to the RPA and the exact result. The step feature is missing and hence the delocalization error is comparable to the RPA. This is further illustrated by a smooth energy versus fractional charge curve and a poor description of the LiH dipole moment at dissociation.
机译：在最近的一篇论文中[Phys。 Rev. B 90，125150（2014）]中，我们证明了交换随机相近似（RPAx）可为多种系统提供准确的总能量，这些系统包括均相电子气的高和低密度态，N_2分子，和H_2分子解离。在本文中，我们介绍了范德华键合Ar_2和Kr_2二聚体的结果，并证明RPAx与RPA相比具有更好的分散力。然后，我们表明，这种改进的描述对于Mg_2分子的键形成至关重要。另外，在大的核分离下，RPAx对于Be_2的解离曲线表现更好，但与RPA类似，由于形成了很大的斥力峰，RPAx在平衡附近失效。对于解离中高度相关的LiH分子，我们还计算了RPAx电位，发现与RPA和精确结果相比，键中点处的相关峰被高估了。缺少阶跃功能，因此，离域误差与RPA相当。平滑的能量对分数电荷曲线以及离解中的LiH偶极矩的描述不充分，进一步说明了这一点。

著录项

  • 来源
    《Physical review》 |2016年第19期|195108.1-195108.11|共11页
  • 作者

    Nicola Colonna; Maria Hellgren; Stefano de Gironcoli;

  • 作者单位

    International School for Advanced Studies (SISSA), Via Bonomea 265, I-34136 Trieste, Italy,Theory and Simulation of Materials (THEOS), Ecole Polytechnique Federate de Lausanne, 1015 Lausanne, Switzerland;

    International School for Advanced Studies (SISSA), Via Bonomea 265, I-34136 Trieste, Italy,Physics and Materials Science Research Unit, University of Luxembourg, 162a avenue de la Faieencerie, L-1511 Luxembourg, Luxembourg,IMPMC, Sorbonne Universites, UMR CNRS 7590, Museum National d'Histoire Naturelle, IRD UMR 206, 4 Place Jussieu, F-75005 Paris, France;

    International School for Advanced Studies (SISSA), Via Bonomea 265, I-34136 Trieste, Italy,CRS Democritos, CNR-IOM Democritos, Via Bonomea 265, I-34136 Trieste, Italy;

  • 收录信息
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

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