scholarly journals Clustering in the Absence of Attractions:  Density Functional Theory and Computer Simulations

2007 ◽  
Vol 111 (44) ◽  
pp. 12799-12808 ◽  
Author(s):  
Bianca M. Mladek ◽  
Dieter Gottwald ◽  
Gerhard Kahl ◽  
Martin Neumann ◽  
Christos N. Likos
Keyword(s):  
Density Functional Theory ◽  
Computer Simulations ◽  
Density Functional ◽  
Functional Theory

Inconsistency of the density-functional theory of adsorption when using computer simulations

1979 ◽  
Vol 20 (5) ◽  
pp. 2147-2153 ◽  
Author(s):  
J. E. Lane ◽  
T. H. Spurling ◽  
B. C. Freasier ◽  
J. W. Perram ◽  
E. R. Smith
Keyword(s):  
Density Functional Theory ◽  
Computer Simulations ◽  
Density Functional ◽  
Functional Theory ◽  
The Density Functional Theory

scholarly journals Density-functional theory computer simulations of CZTS0.25Se0.75 alloy phase diagrams

2016 ◽  
Vol 145 (6) ◽  
pp. 064704 ◽  
Author(s):  
E. Chagarov ◽  
K. Sardashti ◽  
R. Haight ◽  
D. B. Mitzi ◽  
A. C. Kummel
Keyword(s):  
Density Functional Theory ◽  
Phase Diagrams ◽  
Computer Simulations ◽  
Density Functional ◽  
Functional Theory

scholarly journals Temperature-induced structural transitions in self-assembling magnetic nanocolloids

2015 ◽  
Vol 17 (25) ◽  
pp. 16601-16608 ◽  
Author(s):  
Sofia S. Kantorovich ◽  
Alexey O. Ivanov ◽  
Lorenzo Rovigatti ◽  
Jose M. Tavares ◽  
Francesco Sciortino
Keyword(s):  
Density Functional Theory ◽  
Magnetic Nanoparticles ◽  
Computer Simulations ◽  
Self Assembly ◽  
Density Functional ◽  
Structural Transitions ◽  
Unique Combination ◽  
Functional Theory ◽  
Self Assembling

With the help of a unique combination of density functional theory and computer simulations, we discover two possible scenarios, depending on concentration, for the hierarchical self-assembly of magnetic nanoparticles on cooling.

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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