Density matrix functional theory of four-electron systems

2003 ◽  
Vol 119 (22) ◽  
pp. 11570-11573 ◽  
Author(s):  
Jerzy Cioslowski ◽  
Marcin Buchowiecki ◽  
Paul Ziesche
Keyword(s):  
Density Matrix ◽  
Electron Systems ◽  
Functional Theory

scholarly journals Excitation energies with time-dependent density matrix functional theory: Singlet two-electron systems

2009 ◽  
Vol 130 (11) ◽  
pp. 114104 ◽  
Author(s):  
K. J. H. Giesbertz ◽  
K. Pernal ◽  
O. V. Gritsenko ◽  
E. J. Baerends
Keyword(s):  
Density Matrix ◽  
Time Dependent ◽  
Electron Systems ◽  
Excitation Energies ◽  
Functional Theory ◽  
Dependent Density

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

scholarly journals Density matrix functional theory that includes pairing correlations

2006 ◽  
Vol 74 (6) ◽  
Author(s):  
S. Krewald ◽  
V. B. Soubbotin ◽  
V. I. Tselyaev ◽  
X. Viñas
Keyword(s):  
Density Matrix ◽  
Functional Theory ◽  
Pairing Correlations

scholarly journals Discontinuous Behavior of the Pauli Potential in Density Functional Theory as a Function of the Electron Number

2019 ◽  
Author(s):  
Eli Kraisler ◽  
Axel Schild
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Electron Systems ◽  
Electron Number ◽  
Functional Theory ◽  
Fractional Number ◽  
Finite Systems ◽  
Pauli Potential ◽  
Spin Polarized ◽  
Orbital Free

<div>The Pauli potential is an essential quantity in orbital-free density-functional theory (DFT) and in the exact electron factorization (EEF) method for many-electron systems. Knowledge of the Pauli potential allows the description of a system relying on the density alone, without the need to calculate the orbitals.</div><div>In this work we explore the behavior of the exact Pauli potential in finite systems as a function of the number of electrons, employing the ensemble approach in DFT. Assuming the system is in contact with an electron reservoir, we allow the number of electrons to vary continuously and to obtain fractional as well as integer values. We derive an expression for the Pauli potential for a spin-polarized system with a fractional number of electrons and find that when the electron number surpasses an integer, the Pauli potential jumps by a spatially uniform constant, similarly to the Kohn-Sham potential. The magnitude of the jump equals the Kohn-Sham gap. We illustrate our analytical findings by calculating the exact and approximate Pauli potentials for Li and Na atoms with fractional numbers of electrons.</div>

Sign in / Sign up

Export Citation Format

Share Document