Open AccessAn atomic kinetic energy functional with full Weizsacker correction
Author(s) -
Prabhat K. Acharya,
Libero J. Bartolotti,
Stephen B. Sears,
Robert G. Parr
Publication year - 1980
Publication title -
proceedings of the national academy of sciences
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.011
H-Index - 771
eISSN - 1091-6490
pISSN - 0027-8424
DOI - 10.1073/pnas.77.12.6978
Subject(s) - kinetic energy , atomic physics , ion , atom (system on chip) , physics , ground state , electron , energy (signal processing) , density functional theory , quantum mechanics , computer science , embedded system
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 T(w) is the Weizsacker quantity ((1/8))integral(nablarho.nablarho/rho)dtau and T(0) is the Thomas-Fermi quantity C(F) integral rho(5 / 3)dtau. 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 deltaT/deltarho its most important correct properties. The term T(w) is shown to give the kinetic energy of the K shell, whereas the term (C/N((1/3)))T(0) gives an incorrect statistical estimate of that energy. An alternative correction -(C/N((1/3)))T gives even better results.
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom