The cumulant two-particle reduced density matrix as a measure of electron correlation and entanglement

2006 ◽  
Vol 125 (17) ◽  
pp. 174105 ◽  
Author(s):  
Tamás Juhász ◽  
David A. Mazziotti
Keyword(s):  
Density Matrix ◽  
Electron Correlation ◽  
Reduced Density Matrix ◽  
Reduced Density

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.

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 On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrix

2010 ◽  
Vol 133 (14) ◽  
pp. 144104 ◽  
Author(s):  
D. R. Alcoba ◽  
R. C. Bochicchio ◽  
L. Lain ◽  
A. Torre
Keyword(s):  
Quantum Chemistry ◽  
Density Matrix ◽  
Electron Correlation ◽  
Second Order ◽  
Reduced Density Matrix ◽  
Reduced Density

Density matrix and purity evolution in dissipative two-level systems: II. Relaxation

2021 ◽  
Author(s):  
Sambarta Chatterjee ◽  
Nancy Makri
Keyword(s):  
Density Matrix ◽  
Time Evolution ◽  
Reduced Density Matrix ◽  
Level System ◽  
Two Level Systems ◽  
Reduced Density ◽  
Harmonic Bath

We investigate the time evolution of the reduced density matrix (RDM) and its purity in the dynamics of a two-level system coupled to a dissipative harmonic bath, when the system is initially placed in one of its eigenstates.

scholarly journals Reexamining the variational two-particle reduced density matrix for nuclear systems

2021 ◽  
Vol 103 (6) ◽  
Author(s):  
J. G. Li ◽  
N. Michel ◽  
W. Zuo ◽  
F. R. Xu
Keyword(s):  
Density Matrix ◽  
Reduced Density Matrix ◽  
Nuclear Systems ◽  
Reduced Density
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