A Density Functional Theory with a Mean-field Weight Function: Applications to Surface Tension, Adsorption, and Phase Transition of a Lennard-Jones Fluid in a Slit-like Pore

2008 ◽  
Vol 112 (48) ◽  
pp. 15407-15416 ◽  
Author(s):  
Bo Peng ◽  
Yang-Xin Yu
Keyword(s):  
Phase Transition ◽  
Density Functional Theory ◽  
Surface Tension ◽  
Weight Function ◽  
Density Functional ◽  
Mean Field ◽  
Functional Theory ◽  
Lennard Jones

Density functional theory of simple polymers in a slit pore. III. Surface tension

2000 ◽  
Vol 113 (5) ◽  
pp. 2021-2024 ◽  
Author(s):  
Justin B. Hooper ◽  
John D. McCoy ◽  
John G. Curro ◽  
Frank van Swol
Keyword(s):  
Density Functional Theory ◽  
Surface Tension ◽  
Density Functional ◽  
Functional Theory ◽  
Slit Pore

scholarly journals Charge radii of potassium isotopes in the RMF(BCS)* approach

2022 ◽  
Author(s):  
Rong An ◽  
Shisheng Zhang ◽  
Li-Sheng Geng ◽  
Feng-Shou 张丰收 Zhang
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Density Functional ◽  
Mean Field ◽  
Field Studies ◽  
Nuclear Density ◽  
Isotopic Chain ◽  
Functional Theory ◽  
Charge Radii ◽  
Nuclear Density Functional Theory

Abstract We apply the recently proposed RMF(BCS)* ansatz to study the charge radii of the potassium isotopic chain up to $^{52}$K. It is shown that the experimental data can be reproduced rather well, qualitatively similar to the Fayans nuclear density functional theory, but with a slightly better description of the odd-even staggerings (OES). Nonetheless, both methods fail for $^{50}$K and to a lesser extent for $^{48,52}$K. It is shown that if these nuclei are deformed with a $\beta_{20}\approx-0.2$, then one can obtain results consistent with experiments for both charge radii and spin-parities. We argue that beyond mean field studies are needed to properly describe the charge radii of these three nuclei, particularly for $^{50}$K.

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.

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