Coordinate scaling of the kinetic energy in pair density functional theory: A Legendre transform approach

We show that the kinetic energy functional in pair density functional theory is homogeneous of degree 2 with respect to coordinate scaling. Although this result was already derived by Levy and Ziesche using the constrained search method (Levy and Ziesche, J Chem Phys 2001, 115, 9110), we derive our...

Full description

Saved in:
Bibliographic Details
Published in:International journal of quantum chemistry 2009, Vol.109 (8), p.1699-1705
Main Authors: Cuevas-Saavedra, Rogelio, Ayers, Paul W.
Format: Article
Language:English
Subjects:
coordinate scaling
kinetic energy functional
Legendre transform
pair density functional theory
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:We show that the kinetic energy functional in pair density functional theory is homogeneous of degree 2 with respect to coordinate scaling. Although this result was already derived by Levy and Ziesche using the constrained search method (Levy and Ziesche, J Chem Phys 2001, 115, 9110), we derive our result using the Legendre transform formulation (Ayers et al., J Chem Phys 2006, 124, 054101). The advantage of this approach is that in the Legendre transform functional, the N‐representability problem is solved by the functional. By contrast, in the Levy–Ziesche approach, the computationally impracticable N‐representability constraints have to be imposed separately. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.21983