Pure-state N-representability in current-spin-density functional theory

DOI10.4310/CMS.2016.V14.N4.A6MaRDI QIDQ305073zbMATH OpenFDO

Authors David Gontier

Publication date 26 August 2016

Published in Communications in Mathematical Sciences (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1501.02461

zbMATH Keywords

density functional theoryquantum theoryparamagnetic currentrepresentability

Mathematics Subject Classification ID

Variational principles of physics (49S05) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Molecular physics (81V55)

Abstract: This paper is concerned with the pure-state $N$-representability problem for systems under a magnetic field. Necessary and sufficient conditions are given for a spin-density $2imes2$ matrix $R$ to be representable by a Slater determinant. We also provide sufficient conditions on the paramagnetic current $mathbbj$ for the pair $(R,mathbbj)$ to be Slater-representable in the case where the number of electrons $N$ is greater than 12. The case $N<12$ is left open.

Recommendations

• Sufficient conditions for pure stateN-representability
• ConnectingN-representability to Weyl's problem: the one-particle density matrix forN= 3 andR= 6
• The Pauli principle revisited
• Kohn-Sham theory in the presence of magnetic field
• Generalized P, Q and G conditions

Cited in

(8)

• Mixed state representability of entropy-density pairs
• The Pauli principle revisited
• Sufficient conditions for pure stateN-representability
• Thermodynamic limit for the magnetic uniform electron gas and representability of density-current pairs
• Coarse-grained spin density-functional theory: infinite-volume limit via the hyperfinite
• Kohn-Sham theory in the presence of magnetic field
• Is an interacting ground state (pure state) \(v\)-representable density also non-interacting ground state \(v\)-representable by a Slater determinant? In the absence of degeneracy, yes!
• ConnectingN-representability to Weyl's problem: the one-particle density matrix forN= 3 andR= 6

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