Wavevector-analysis-of-the-jellium-exchange-correlation-surface-energy-in-the-random-phase-approximation：detailed-support-for-nonempirical-density-functionals.pdfVIP

下载本文档

0
0
约5.85万字
约 7页
2018-05-10 发布于江苏
举报
版权申诉

Wavevector-analysis-of-the-jellium-exchange-correlation-surface-energy-in-the-random-phase-approximation：detailed-support-for-nonempirical-density-functionals.pdf

1、本文档共7页，可阅读全部内容。
2、原创力文档（book118）网站文档一经付费（服务费），不意味着购买了该文档的版权，仅供个人/单位学习、研究之用，不得用于商业用途，未经授权，严禁复制、发行、汇编、翻译或者网络传播等，侵权必究。
3、本站所有内容均由合作方或网友上传，本站不对文档的完整性、权威性及其观点立场正确性做任何保证或承诺！文档内容仅供研究参考，付费前请自行鉴别。如您付费，意味着您自己接受本站规则且自行承担风险，本站不退款、不进行额外附加服务；查看《如何避免下载的几个坑》。如果您已付费下载过本站文档，您可以点击这里二次下载。
4、如文档侵犯商业秘密、侵犯著作权、侵犯人身权等，请点击“版权申诉”（推荐），也可以打举报电话：400-050-0827(电话支持时间：9:00-18:30)。
5、该文档为VIP文档，如果想要下载，成为VIP会员后，下载免费。
6、成为VIP后，下载本文档将扣除1次下载权益。下载后，不支持退款、换文档。如有疑问请联系我们。
7、成为VIP后，您将拥有八大权益，权益包括：VIP文档下载权益、阅读免打扰、文档格式转换、高级专利检索、专属身份标志、高级客服、多端互通、版权登记。
8、VIP文档为合作方或网友上传，每下载1次，网站将根据用户上传文档的质量评分、类型等，对文档贡献者给予高额补贴、流量扶持。如果你也想贡献VIP文档。上传文档

Wavevector-analysis-of-the-jellium-exchange-correlation-surface-energy-in-the-random-phase-approximation：detailed-support-for-nonempirical-density-functionals

Wavevector analysis of the jellium exchange-correlation surface energy in the random-phase approximation: detailed support for nonempirical density functionals 1,2 3 3 J. M. Pitarke , Lucian A. Constantin , and John P. Perdew 1Materia Kondentsatuaren Fisika Saila, Zientzi Fakultatea, Euskal Herriko Unibertsitatea 644 Posta kutxatila, E-48080 Bilbo, Basque Country 2Donostia International Physics Center (DIPC) and Unidad F´ısica Materiales CSIC-UPV/EHU, Manuel de Lardizabal Pasealekua, E-20018 Donostia, Basque Country 3Department of Physics and Quantum Theory Group, Tulane University, New Orleans, LA 70118 (Dated: June 29, 2006) We report the ﬁrst three-dimensional wavevector analysis of the jellium exchange-correlation (xc) surface energy in the random-phase approximation (RPA). The RPA accurately describes long-range xc eﬀects which are challenging for semi-local approximations, since it includes the universal small- wavevector behavior derived by Langreth and Perdew. We use these rigorous RPA calculations for jellium slabs to test RPA versions of nonempirical semi-local density-functional approximations for the xc energy. The local spin density approximation (LSDA) displays cancelling errors in the small and intermediate wavevector regions. The PBE GGA improves the analysis for intermedi- ate wavevectors, but remains too low for small wavevectors (implying too-low jellium xc surface