Attenuation of the off-diagonal elements of the channeled particle density matrix

1991 ◽  
Vol 34 (8) ◽  
pp. 717-721 ◽  
Author(s):  
V. P. Koscheev
Keyword(s):  
Density Matrix ◽  
Particle Density ◽  
Channeled Particle

Density cumulant functional theory: The DC-12 method, an improved description of the one-particle density matrix

2013 ◽  
Vol 138 (2) ◽  
pp. 024107 ◽  
Author(s):  
Alexander Yu. Sokolov ◽  
Andrew C. Simmonett ◽  
Henry F. Schaefer
Keyword(s):  
Density Matrix ◽  
Particle Density ◽  
Functional Theory ◽  
The One

Is it Reasonable to Obtain Information on the Polarizability and Hyperpolarizability Only from the Electron Density?

2018 ◽  
Vol 71 (4) ◽  
pp. 295 ◽  
Author(s):  
Dylan Jayatilaka ◽  
Kunal K. Jha ◽  
Parthapratim Munshi
Keyword(s):  
Density Matrix ◽  
Electron Density ◽  
Ground State ◽  
Density Functional ◽  
Particle Density ◽  
Density Matrices ◽  
Hartree Fock ◽  
Electron Density Matrix ◽  
Ground State Electron ◽  
Side Result

Formulae for the static electronic polarizability and hyperpolarizability are derived in terms of moments of the ground-state electron density matrix by applying the Unsöld approximation and a generalization of the Fermi-Amaldi approximation. The latter formula for the hyperpolarizability appears to be new. The formulae manifestly transform correctly under rotations, and they are observed to be essentially cumulant expressions. Consequently, they are additive over different regions. The properties of the formula are discussed in relation to others that have been proposed in order to clarify inconsistencies. The formulae are then tested against coupled-perturbed Hartree-Fock results for a set of 40 donor-π-acceptor systems. For the polarizability, the correlation is reasonable; therefore, electron density matrix moments from theory or experiment may be used to predict polarizabilities. By constrast, the results for the hyperpolarizabilities are poor, not even within one or two orders of magnitude. The formula for the two- and three-particle density matrices obtained as a side result in this work may be interesting for density functional theories.

The Structure of Electronic Moyal Functions, and their Connection with Experiment

2001 ◽  
Vol 215 (10) ◽  
Author(s):  
H. L. Schmider
Keyword(s):  
Phase Space ◽  
Density Matrix ◽  
Inelastic Scattering ◽  
Particle Density ◽  
Structural Features ◽  
Space Representation ◽  
Compton Profile ◽  
Direct Connection ◽  
Atoms And Molecules ◽  
Phase Space Representation

The Moyal Function is a phase-space representation of the reduced one-particle density matrix that is particularly close to experimental quantities. We discuss basic structural features of this function for atoms and molecules, and point out a direct connection to the “non-diagonal Compton profile” obtained from coherent inelastic scattering by Schülke

A Numerical Study of Quantum Decoherence

2012 ◽  
Vol 12 (1) ◽  
pp. 85-108 ◽  
Author(s):  
Riccardo Adami ◽  
Claudia Negulescu
Keyword(s):  
Density Matrix ◽  
Particle Density ◽  
Numerical Study ◽  
Heavy Particle ◽  
Splitting Method ◽  
Time Dependent ◽  
Quantum Decoherence ◽  
Approximation Formula ◽  
Time Splitting ◽  
Decoherence Effect

AbstractThe present paper provides a numerical investigation of the decoherence effect induced on a quantum heavy particle by the scattering with a light one. The time dependent two-particle Schrödinger equation is solved by means of a time-splitting method. The damping undergone by the non-diagonal terms of the heavy particle density matrix is estimated numerically as well as the error in the Joos-Zeh approximation formula.

scholarly journals One-particle density matrix characterization of many-body localization

2017 ◽  
Vol 529 (7) ◽  
pp. 1600356 ◽  
Author(s):  
Soumya Bera ◽  
Thomas Martynec ◽  
Henning Schomerus ◽  
Fabian Heidrich-Meisner ◽  
Jens H. Bardarson
Keyword(s):  
Density Matrix ◽  
Particle Density ◽  
Many Body
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