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Kinetic Energy Density Functionals from Models for the One-Electron Reduced Density Matrix

Abstract

Orbital-free kinetic energy functionals can be constructed by writing the one-electron reduced density matrix as an approximate functional of the ground-state electron density. In order to utilize this strategy, one needs to impose appropriate N-representability constraints upon the model 1-electron reduced density matrix. We present several constraints of this sort here, the most powerful of which is based upon the March-Santamaria identity for the local kinetic energy.

Authors

Chakraborty D; Cuevas-Saavedra R; Ayers PW

Book title

Many-body Approaches at Different Scales

Pagination

pp. 199-208

Publisher

Springer Nature

Publication Date

April 25, 2018

DOI

10.1007/978-3-319-72374-7_17

Labels

Sustainable Development Goals (SDG)

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