Force Matching Approaches to Extend Density Functional Theory to Large Time and Length Scales

2019 ◽  
pp. 71-93 ◽  
Author(s):  
Rebecca K. Lindsey ◽  
Matthew P. Kroonblawd ◽  
Laurence E. Fried ◽  
Nir Goldman
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Time ◽  
Functional Theory ◽  
Length Scales ◽  
Force Matching

scholarly journals Molecular density functional theory of water describing hydrophobicity at short and long length scales

2013 ◽  
Vol 139 (15) ◽  
pp. 154101 ◽  
Author(s):  
Guillaume Jeanmairet ◽  
Maximilien Levesque ◽  
Daniel Borgis
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Length Scales ◽  
Molecular Density

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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