Rapidly convergent procedure to solve the density profile equation in the classical density functional theory

2006 ◽  
Vol 27 (8) ◽  
pp. 941-947 ◽  
Author(s):  
Shiqi Zhou
Keyword(s):  
Density Functional Theory ◽  
Density Profile ◽  
Density Functional ◽  
Functional Theory ◽  
Profile Equation

scholarly journals BEHAVIOR OF THE CONFINED HARD-SPHERE FLUID WITHIN NANOSLITS: A FUNDAMENTAL-MEASURE DENSITY-FUNCTIONAL THEORY STUDY

2008 ◽  
Vol 07 (04n05) ◽  
pp. 245-253 ◽  
Author(s):  
MOHAMMAD KAMALVAND ◽  
TAHMINEH (EZZAT) KESHAVARZI ◽  
G. ALI MANSOORI
Keyword(s):  
Density Functional Theory ◽  
Density Profile ◽  
Hard Sphere ◽  
Density Functional ◽  
Hard Spheres ◽  
Calculated Data ◽  
Computational Procedure ◽  
Functional Theory ◽  
Hard Sphere Fluid ◽  
Wide Range

A property of central interest for theoretical study of nanoconfined fluids is the density distribution of molecules. The density profile of the hard-sphere fluids confined within nanoslit pores is a key quantity for understanding the configurational behavior of confined real molecules. In this report, we produce the density profile of the hard-sphere fluid confined within nanoslit pores using the fundamental-measure density-functional theory (FM-DFT). FM-DFT is a powerful approach to studying the structure and the phase behavior of nanoconfined fluids. We report the computational procedure and the calculated data for nanoslits with different widths and for a wide range of hard-sphere fluid densities. The high accuracy of the resulting density profiles and optimum grid-size values in numerical integration are verified. The data reveal a number of interesting features of hard spheres in nanoslits, which are different from the bulk hard-sphere systems. These data are also useful for a variety of purposes, including obtaining the shear stress, thermal conductivity, adsorption, solvation forces, free volume and prediction of phase transitions.

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
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