N-representability of diagonal elements of second-order reduced density matrices
✍ Scribed by S. Kh. Samvelyan
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 238 KB
- Volume
- 65
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
The problem of pure-state N-representability of the two-particle spin-
Ž
. dependent density function x , x is considered for an N-electron system, and a 1 2 Ž . procedure for finding an N-representable x , x is advanced. The problem is 1 2 formulated in the framework of a family of N = N matrices formed from integrals of Ž . Ž . w Ž . x auxiliary two-particle functions x , x converging at n ª ϱ to x , x r N N y 1 .
n 1 2 1 2 The simple requirement of positive definiteness of these matrices is shown to play a Ž . decisive role in finding an N-representable x , x . The results obtained may open new 1 2 Ž . possibilities for using x , x in the density-functional theory. ᮊ 1997 John Wiley & 1 2