Practical Density Functional Approaches in Chemistry and Biochemistry

1996 ◽  
pp. 37-60 ◽  
Author(s):  
A. St-Amant
Keyword(s):  
Density Functional

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

Accurate density functional thermochemistry for larger molecules

1997 ◽  
Vol 91 (3) ◽  
pp. 555-559 ◽  
Author(s):  
KRISHNAN RAGHAVACHARI ◽  
BORIS STEFANOV ◽  
LARRY CURTISS
Keyword(s):  
Density Functional

A hybrid Gaussian and plane wave density functional scheme

1997 ◽  
Vol 92 (3) ◽  
pp. 477-487 ◽  
Author(s):  
GERALD LIPPERT ◽  
JuRG HUTTER ◽  
MICHELE PARRINELLO
Keyword(s):  
Plane Wave ◽  
Density Functional ◽  
Functional Scheme
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