On the infinitude of non-zero eigenvalues of the single-electron density matrix for atoms and molecules

G. Friesecke

doi:10.1098/rspa.2002.1027

On the infinitude of non-zero eigenvalues of the single-electron density matrix for atoms and molecules

G. Friesecke

University of Warwick

Research output: Contribution to journal › Article › peer-review

31 Scopus citations

Abstract

It is demonstrated that the exact electronic ground-state wave function for any atom or molecule has a single-electron density matrix with infinitely many non-zero eigenvalues. Ensuing theoretical considerations on standard approximate methods in quantum chemistry (the configuration-interaction and multi-configuration self-consistent field methods) are presented.

Original language	English
Pages (from-to)	47-52
Number of pages	6
Journal	Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences
Volume	459
Issue number	2029
DOIs	https://doi.org/10.1098/rspa.2002.1027
State	Published - 8 Jan 2003
Externally published	Yes

Keywords

Configuration-interaction method
Density matrix
Many-electron systems
Multi-configuration method
Quantum mechanics

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10.1098/rspa.2002.1027

Cite this

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title = "On the infinitude of non-zero eigenvalues of the single-electron density matrix for atoms and molecules",

abstract = "It is demonstrated that the exact electronic ground-state wave function for any atom or molecule has a single-electron density matrix with infinitely many non-zero eigenvalues. Ensuing theoretical considerations on standard approximate methods in quantum chemistry (the configuration-interaction and multi-configuration self-consistent field methods) are presented.",

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AB - It is demonstrated that the exact electronic ground-state wave function for any atom or molecule has a single-electron density matrix with infinitely many non-zero eigenvalues. Ensuing theoretical considerations on standard approximate methods in quantum chemistry (the configuration-interaction and multi-configuration self-consistent field methods) are presented.

KW - Configuration-interaction method

KW - Density matrix

KW - Many-electron systems

KW - Multi-configuration method

KW - Quantum mechanics

UR - https://www.scopus.com/pages/publications/0043222868

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DO - 10.1098/rspa.2002.1027

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JF - Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences

IS - 2029

ER -

On the infinitude of non-zero eigenvalues of the single-electron density matrix for atoms and molecules

Abstract

Keywords

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