Global and critical test of the perturbation density-functional theory based on extensive simulation of Lennard-Jones fluid near an interface and in confined systems

2005 ◽  
Vol 123 (12) ◽  
pp. 124708 ◽  
Author(s):  
Shiqi Zhou ◽  
Andrej Jamnik
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Confined Systems ◽  
Critical Test ◽  
Functional Theory ◽  
Extensive Simulation ◽  
Lennard Jones

First-principles study of static displacements in Fe-Pd magnetic shape-memory alloys

2009 ◽  
Vol 1200 ◽  
Author(s):  
Markus E. Gruner
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Magnetic Shape Memory ◽  
Magnetic Shape Memory Alloys ◽  
Functional Theory ◽  
Lennard Jones ◽  
Theory Comparison

AbstractThis contribution reports static ionic displacements in ferromagnetic disordered Fe70Pd30 alloys obtained by relaxation of the ionic positions of a 108-atom supercell within the framework of density functional theory. Comparison with a simple statistical model based on Lennard-Jones pair interactions reveals that these displacements are significantly larger than can be explained by the different sizes of the elemental constituents. The discrepancies are presumably related to collective displacements of the Fe atoms. Corresponding distortions are experimentally observed for ordered Fe3Pt and predicted by first-principles calculations for all ordered Fe-rich L12 alloys with Ni group elements and originate from details of the electronic structure at the Fermi level.

Lennard-Jones Mixtures in a Cylindrical Pore. A Comparison of Simulation and Density Functional Theory

1989 ◽  
Vol 2 (4-6) ◽  
pp. 393-411 ◽  
Author(s):  
Grant S. Heffelfinger ◽  
Ziming Tan ◽  
Keith E. Gubbins ◽  
Umberto Marini Bettolo Marconi ◽  
Frank Van Swol
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Cylindrical Pore ◽  
Lennard Jones
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