Kinetic Energy Density Functionals from Models for the One-Electron Reduced Density Matrix

2018 ◽  
pp. 199-208 ◽  
Author(s):  
D. Chakraborty ◽  
R. Cuevas-Saavedra ◽  
P. W. Ayers
Keyword(s):  
Energy Density ◽  
Kinetic Energy ◽  
Density Matrix ◽  
Reduced Density Matrix ◽  
Kinetic Energy Density ◽  
Density Functionals ◽  
The One ◽  
Reduced Density

scholarly journals libKEDF: An accelerated library of kinetic energy density functionals

2017 ◽  
Vol 38 (17) ◽  
pp. 1552-1559 ◽  
Author(s):  
Johannes M. Dieterich ◽  
William C. Witt ◽  
Emily A. Carter
Keyword(s):  
Energy Density ◽  
Kinetic Energy ◽  
Kinetic Energy Density ◽  
Density Functionals

Orbital-free kinetic-energy density functionals with a density-dependent kernel

1999 ◽  
Vol 60 (24) ◽  
pp. 16350-16358 ◽  
Author(s):  
Yan Alexander Wang ◽  
Niranjan Govind ◽  
Emily A. Carter
Keyword(s):  
Energy Density ◽  
Kinetic Energy ◽  
Kinetic Energy Density ◽  
Density Functionals ◽  
Density Dependent ◽  
Orbital Free

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 The Energy-Density Functional of an Electron Gas in Locally Linear Approximation of the One-Body Potential

1972 ◽  
Vol 27 (8-9) ◽  
pp. 1176-1186 ◽  
Author(s):  
R. Baltin
Keyword(s):  
Energy Density ◽  
Density Matrix ◽  
Density Functional ◽  
Particle Density ◽  
Parametric Representation ◽  
Kinetic Energy Density ◽  
Linear Potential ◽  
Energy Density Functional ◽  
The One ◽  
Body Potential

Abstract For a system of independent electrons moving in a common one-body potential V (r) an integral representation of Dirac's density matrix is evaluated in the approximation that V(r) at the point r is replaced by a linear potential with a gradient equal to the gradient of V at r. The particle density ᵨ, ∇ᵨ and the kinetic-energy density εk are derived from the density matrix. After eliminating the potential and its gradient a parametric representation for εk in terms of ᵨ and y = |∇ᵨ |½ ᵨ-⅔ is obtained. Explicit analytical expressions are given in the limits y → 0 and y → ∞ and compared with the inhomogeneity corrections of Kirzhnits and v. Weizsäcker.

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.

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