On the Inference of the One-Particle Density Matrix from Position and Momentum-Space Form Factors

1993 ◽  
Vol 48 (1-2) ◽  
pp. 211-220
Author(s):  
Hartmut Schmider ◽  
Vedene H. Smith, Jr. ◽  
Wolf Weyrich
Keyword(s):  
Density Matrix ◽  
Electron Correlation ◽  
Momentum Space ◽  
Space Form ◽  
Particle Density ◽  
Form Factors ◽  
Reduced Density Matrix ◽  
Expectation Values ◽  
The One ◽  
Reduced Density

Abstract A modification of a recently developed method for the least-squares reconstruction of a one-particle reduced density matrix from experimentally accessible expectation values is applied to the test systems of atomic beryllium and neon. The improvement of the resulting matrices through inclusion of electron correlation is demonstrated. Their quality is judged by comparison of the moments of the position and momentum densities and of the spherically averaged density matrix in a suitable representation.

scholarly journals Insights into one-body density matrices using deep learning

2020 ◽  
Vol 224 ◽  
pp. 265-291 ◽  
Author(s):  
Jack Wetherell ◽  
Andrea Costamagna ◽  
Matteo Gatti ◽  
Lucia Reining
Keyword(s):  
Deep Learning ◽  
Density Matrix ◽  
Reduced Density Matrix ◽  
Body Density ◽  
Density Matrices ◽  
Learning Constraints ◽  
The One ◽  
Reduced Density

Deep-learning constraints of the one-body reduced density matrix from its compressibility to enable efficient determination of key observables.

scholarly journals Entropic entanglement criteria for fermion systems

2013 ◽  
Vol 32 (1) ◽  
Author(s):  
Claudia Zander
Keyword(s):  
Density Matrix ◽  
Reduced Density Matrix ◽  
Total System ◽  
Mixed States ◽  
Fermion Systems ◽  
The One ◽  
Reduced Density ◽  
Global Density

Entanglement criteria for general (pure or mixed) states of systems consisting of N identical fermions are introduced. These criteria are based on appropriate inequalities involving the entropy of the global density matrix describing the total system and the entropy of the one-particle, reduced density matrix.

Energies and structures in biradical chemistry from the parametric two-electron reduced-density matrix method: applications to the benzene and cyclobutadiene biradicals

2015 ◽  
Vol 17 (19) ◽  
pp. 12521-12529 ◽  
Author(s):  
Alison L. McManus ◽  
Erik P. Hoy ◽  
David A. Mazziotti
Keyword(s):  
Electronic Structure ◽  
Density Matrix ◽  
Electron Correlation ◽  
Matrix Method ◽  
Electronic Structure Theory ◽  
Reduced Density Matrix ◽  
Structure Theory ◽  
Reference Methods ◽  
Reduced Density

The treatment of biradical chemistry presents a challenge for electronic structure theory, especially single-reference methods, as it requires the description of varying degrees and kinds of electron correlation.

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