scholarly journals Continuous Localized Orbital Corrections to Density Functional Theory: B3LYP-CLOC

2010 ◽  
Vol 6 (12) ◽  
pp. 3647-3663 ◽  
Author(s):  
Michelle Lynn Hall ◽  
Jing Zhang ◽  
Arteum D. Bochevarov ◽  
Richard A. Friesner
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Localized Orbital

scholarly journals Localized Orbital Corrections for the Barrier Heights in Density Functional Theory

2009 ◽  
Vol 5 (11) ◽  
pp. 2996-3009 ◽  
Author(s):  
Michelle Lynn Hall ◽  
Dahlia A. Goldfeld ◽  
Arteum D. Bochevarov ◽  
Richard A. Friesner
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Barrier Heights ◽  
Localized Orbital

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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