Density functional theory: Non‐Born–Oppenheimer Legendre transforms and Maxwell relations, equilibrium and stability conditions

1982 ◽  
Vol 77 (5) ◽  
pp. 2514-2526 ◽  
Author(s):  
Roman F. Nalewajski ◽  
Joseph F. Capitani
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Stability Conditions ◽  
Functional Theory ◽  
Legendre Transforms

Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory

2018 ◽  
Vol 149 (8) ◽  
pp. 084105 ◽  
Author(s):  
Yang Yang ◽  
Tanner Culpitt ◽  
Zhen Tao ◽  
Sharon Hammes-Schiffer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Stability Conditions ◽  
Local Minima ◽  
Functional Theory ◽  
Hartree Fock

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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