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Kinetic-energy systems, density scaling, and homogeneity relations in density-functional theory

Chan, Garnet Kin-Lic and Handy, Nicholas C. (1999) Kinetic-energy systems, density scaling, and homogeneity relations in density-functional theory. Physical Review A, 59 (4). pp. 2670-2679. ISSN 1050-2947. doi:10.1103/PhysRevA.59.2670.

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We examine the behavior of the Kohn-Sham kinetic energy T_s[ρ] and the interacting kinetic energy T[ρ] under homogeneous density scaling, ρ(r)→ζρ(r). Using convexity arguments, we derive simple inequalities and scaling constraints for the kinetic energy. We also demonstrate that a recently derived homogeneity relation for the kinetic energy [S. B. Liu and R. G. Parr, Chem. Phys. Lett. 278, 341 (1997)] does not hold in real systems, due to nonsmoothness of the kinetic-energy functional. We carry out a numerical study of the density scaling of T_s[ρ] using ab initio densities, and find it exhibits an effective homogeneity close to 5/3. We also explore alternative reference systems for the kinetic energy which have fewer particles than the true N-particle interacting system. However, we conclude that the Kohn-Sham reference system is the only viable choice for accurate calculation, as it contains the necessary physics.

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Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:© 1999 American Physical Society Received 29 April 1998
Issue or Number:4
Classification Code:PACS 31.15.Ew
Record Number:CaltechAUTHORS:20160715-144501877
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:69067
Deposited By: Donna Wrublewski
Deposited On:22 Jul 2016 22:42
Last Modified:11 Nov 2021 04:08

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