scholarly journals Time-dependent quantum transport: An efficient method based on Liouville-von-Neumann equation for single-electron density matrix

2012 ◽  
Vol 137 (4) ◽  
pp. 044113 ◽  
Author(s):  
Hang Xie ◽  
Feng Jiang ◽  
Heng Tian ◽  
Xiao Zheng ◽  
Yanho Kwok ◽  
...  
Keyword(s):  
Density Matrix ◽  
Electron Density ◽  
Quantum Transport ◽  
Efficient Method ◽  
Time Dependent ◽  
Single Electron ◽  
Von Neumann ◽  
Electron Density Matrix ◽  
Von Neumann Equation

Stockholder projector analysis: A Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

2012 ◽  
Vol 136 (1) ◽  
pp. 014107 ◽  
Author(s):  
Diederik Vanfleteren ◽  
Dimitri Van Neck ◽  
Patrick Bultinck ◽  
Paul W. Ayers ◽  
Michel Waroquier
Keyword(s):  
Hilbert Space ◽  
Density Matrix ◽  
Electron Density ◽  
Space Partitioning ◽  
Electron Density Matrix ◽  
Orthogonal Projectors

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.

scholarly journals Concepts of Phenomenological Irreversible Quantum Thermodynamics I: Closed Undecomposed Schottky Systems in Semi-Classical Description

2019 ◽  
Vol 44 (1) ◽  
pp. 1-13 ◽  
Author(s):  
Wolfgang Muschik
Keyword(s):  
Time Dependent ◽  
Quantum Thermodynamics ◽  
Time Rate ◽  
Von Neumann ◽  
Classical Description ◽  
Von Neumann Equation

Abstract If the von Neumann equation is modified by time dependent statistical weights, the time rate of entropy, the entropy exchange and the production of a Schottky system are derived whose Hamiltonian does not contain the interaction with the system’s environment. This interaction is semi-classically described by the quantum theoretical expressions of power and entropy exchange.

Properties of Aromaticity Indices Based on the One-Electron Density Matrix†

2007 ◽  
Vol 111 (28) ◽  
pp. 6521-6525 ◽  
Author(s):  
Jerzy Cioslowski ◽  
Eduard Matito ◽  
Miquel Solà
Keyword(s):  
Density Matrix ◽  
Electron Density ◽  
Electron Density Matrix ◽  
The One
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