Density functional theory and global optimization study of SnmPbn clusters (7 ⩽ m + n ⩽ 12, 0 ⩽ m/(m + n) ⩽ 1)

2013 ◽  
Vol 138 (6) ◽  
pp. 064306 ◽  
Author(s):  
Slava Orel ◽  
René Fournier
Keyword(s):  
Density Functional Theory ◽  
Global Optimization ◽  
Density Functional ◽  
Functional Theory ◽  
Optimization Study

Integrating firefly algorithm with density functional theory for global optimization of Al42− clusters

2020 ◽  
Vol 139 (2) ◽  
Author(s):  
Arka Mitra ◽  
Gourhari Jana ◽  
Prachi Agrawal ◽  
Shamik Sural ◽  
Pratim K. Chattaraj
Keyword(s):  
Density Functional Theory ◽  
Global Optimization ◽  
Density Functional ◽  
Firefly Algorithm ◽  
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
Sign in / Sign up

Export Citation Format

Share Document