Particle number and probability density functional theory and A-representability

2010 ◽  
Vol 132 (16) ◽  
pp. 164116 ◽  
Author(s):  
Xiao-Yin Pan ◽  
Viraht Sahni
Keyword(s):  
Density Functional Theory ◽  
Probability Density ◽  
Density Functional ◽  
Particle Number ◽  
Functional Theory ◽  
Probability Density Functional

scholarly journals Explicit Particle-number Dependence in Density Functional Theory

2017 ◽  
Vol 57 (2) ◽  
Author(s):  
Samuel B. Trickey ◽  
Alberto Vela
Keyword(s):  
Density Functional Theory ◽  
Kinetic Energy ◽  
Density Functional ◽  
Particle Number ◽  
Apparent Size ◽  
Density Functionals ◽  
Bound Constraints ◽  
Functional Theory ◽  
Size Consistency ◽  
Energy Bound

With rare exceptions, explicit particle number dependence (N<sub><em>e</em></sub>-dependence) in approximate density functionals is viewed as a serious deficiency because of apparent size-consistency issues. In contrast, there are multiple manifestations of explicit Ne-dependence in density functional bounds (including the Gázquez-Robles kinetic energy bound), constraints, and approximations. We argue that these constitute inescapable motivation for exploring N<sub><em>e</em></sub>-dependent approximate functionals. Doing so would be consistent with a mostly-ignored result of Lieb about properties of the universal functional.

Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy

1982 ◽  
Vol 49 (23) ◽  
pp. 1691-1694 ◽  
Author(s):  
John P. Perdew ◽  
Robert G. Parr ◽  
Mel Levy ◽  
Jose L. Balduz
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Particle Number ◽  
Functional Theory

scholarly journals Particle-number projection and the density functional theory

2007 ◽  
Vol 76 (5) ◽  
Author(s):  
J. Dobaczewski ◽  
M. V. Stoitsov ◽  
W. Nazarewicz ◽  
P.-G. Reinhard
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Particle Number ◽  
Functional Theory ◽  
The Density Functional Theory

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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