Density Functional Theory, Its Gaussian Implementation and Applications to Complex Systems

1994 ◽  
pp. 411-445 ◽  
Author(s):  
D. R. Salahub ◽  
M. Castro ◽  
E. I. Proynov
Keyword(s):  
Density Functional Theory ◽  
Complex Systems ◽  
Density Functional ◽  
Functional Theory

Dispersion-Corrected Density Functional Theory for Aromatic Interactions in Complex Systems

2012 ◽  
Vol 46 (4) ◽  
pp. 916-926 ◽  
Author(s):  
Stephan Ehrlich ◽  
Jonas Moellmann ◽  
Stefan Grimme
Keyword(s):  
Density Functional Theory ◽  
Complex Systems ◽  
Density Functional ◽  
Functional Theory ◽  
Aromatic Interactions

scholarly journals Analytical gradients for excitation energies from frozen-density embedding

2016 ◽  
Vol 18 (31) ◽  
pp. 20955-20975 ◽  
Author(s):  
Arseny Kovyrshin ◽  
Johannes Neugebauer
Keyword(s):  
Density Functional Theory ◽  
Complex Systems ◽  
Excitation Energy ◽  
Density Functional ◽  
Time Dependent ◽  
Excitation Energies ◽  
Functional Theory ◽  
Analytical Gradients ◽  
Dependent Density

Analytical excitation-energy gradients from frozen-density embedding–time-dependent density functional theory are derived and implemented, which are important for photochemistry in complex systems.

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

Associating fluids with four bonding sites against a hard wall: density functional theory

1997 ◽  
Vol 90 (5) ◽  
pp. 759-771 ◽  
Author(s):  
CHAD SEGURA ◽  
WALTER CHAPMAN ◽  
KESHAWA SHUKLA
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hard Wall ◽  
Associating Fluids ◽  
Functional Theory
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