文章基本信息

标题：An atomic kinetic energy functional with full Weizsacker correction
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作者：Prabhat K. Acharya ; Libero J. Bartolotti ; Stephen B. Sears 等
期刊名称：Proceedings of the National Academy of Sciences
印刷版ISSN：0027-8424
电子版ISSN：1091-6490
出版年度：1980
卷号：77
期号：12
页码：6978-6982
DOI：10.1073/pnas.77.12.6978
语种：English
出版社：The National Academy of Sciences of the United States of America
摘要：A functional is proposed for representing the electronic kinetic energy of the ground state of an N-electron atom or ion in terms of its electron density, [Formula: see text] Here Tw is the Weizsacker quantity ([1/8]){int}({nabla}{rho}{middle dot}{nabla}{rho}/{rho})d{tau} and T0 is the Thomas-Fermi quantity CF {int} {rho}5 / 3d{tau}. From Hartree-Fock data on 55 neutral atoms, C = 1.412 {+/-} 0.033; for 1200 atoms and ions, C = 1.332 {+/-} 0.053. The proposed functional gives the derivative {delta}T/{delta}{rho} its most important correct properties. The term Tw is shown to give the kinetic energy of the K shell, whereas the term (C/N[1/3])T0 gives an incorrect statistical estimate of that energy. An alternative correction -(C/N[1/3])T gives even better results.
关键词：density functional theory ; Thomas-Fermi method