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Title: Two and Three-Dimensional Nonlocal DFT for Inhomogeneous Fluids I: Algorithms and Parallelization

Abstract

Fluids adsorbed near surfaces, macromolecules, and in porous materials are inhomogeneous, inhibiting spatially varying density distributions. This inhomogeneity in the fluid plays an important role in controlling a wide variety of complex physical phenomena including wetting, self-assembly, corrosion, and molecular recognition. One of the key methods for studying the properties of inhomogeneous fluids in simple geometries has been density functional theory (DFT). However, there has been a conspicuous lack of calculations in complex 2D and 3D geometries. The computational difficulty arises from the need to perform nested integrals that are due to nonlocal terms in the free energy functional These integral equations are expensive both in evaluation time and in memory requirements; however, the expense can be mitigated by intelligent algorithms and the use of parallel computers. This paper details our efforts to develop efficient numerical algorithms so that no local DFT calculations in complex geometries that require two or three dimensions can be performed. The success of this implementation will enable the study of solvation effects at heterogeneous surfaces, in zeolites, in solvated (bio)polymers, and in colloidal suspensions.

Authors:
;
Publication Date:
Research Org.:
Sandia National Labs., Albuquerque, NM (US); Sandia National Labs., Livermore, CA (US)
Sponsoring Org.:
US Department of Energy (US)
OSTI Identifier:
9711
Report Number(s):
SAND99-2075J
TRN: AH200125%%22
DOE Contract Number:  
AC04-94AL85000
Resource Type:
Journal Article
Journal Name:
Journal Computational Physics
Additional Journal Information:
Other Information: Submitted to Journal Computational Physics; PBD: 9 Aug 1999
Country of Publication:
United States
Language:
English
Subject:
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ALGORITHMS; CORROSION; FREE ENERGY; FUNCTIONALS; INTEGRAL EQUATIONS; POROUS MATERIALS; SOLVATION; ZEOLITES; WETTABILITY; TWO-DIMENSIONAL CALCULATIONS; THREE-DIMENSIONAL CALCULATIONS

Citation Formats

Frink, Laura J. Douglas, and Salinger, Andrew. Two and Three-Dimensional Nonlocal DFT for Inhomogeneous Fluids I: Algorithms and Parallelization. United States: N. p., 1999. Web. doi:10.1007/s003590050385.
Frink, Laura J. Douglas, & Salinger, Andrew. Two and Three-Dimensional Nonlocal DFT for Inhomogeneous Fluids I: Algorithms and Parallelization. United States. doi:10.1007/s003590050385.
Frink, Laura J. Douglas, and Salinger, Andrew. Mon . "Two and Three-Dimensional Nonlocal DFT for Inhomogeneous Fluids I: Algorithms and Parallelization". United States. doi:10.1007/s003590050385. https://www.osti.gov/servlets/purl/9711.
@article{osti_9711,
title = {Two and Three-Dimensional Nonlocal DFT for Inhomogeneous Fluids I: Algorithms and Parallelization},
author = {Frink, Laura J. Douglas and Salinger, Andrew},
abstractNote = {Fluids adsorbed near surfaces, macromolecules, and in porous materials are inhomogeneous, inhibiting spatially varying density distributions. This inhomogeneity in the fluid plays an important role in controlling a wide variety of complex physical phenomena including wetting, self-assembly, corrosion, and molecular recognition. One of the key methods for studying the properties of inhomogeneous fluids in simple geometries has been density functional theory (DFT). However, there has been a conspicuous lack of calculations in complex 2D and 3D geometries. The computational difficulty arises from the need to perform nested integrals that are due to nonlocal terms in the free energy functional These integral equations are expensive both in evaluation time and in memory requirements; however, the expense can be mitigated by intelligent algorithms and the use of parallel computers. This paper details our efforts to develop efficient numerical algorithms so that no local DFT calculations in complex geometries that require two or three dimensions can be performed. The success of this implementation will enable the study of solvation effects at heterogeneous surfaces, in zeolites, in solvated (bio)polymers, and in colloidal suspensions.},
doi = {10.1007/s003590050385},
journal = {Journal Computational Physics},
number = ,
volume = ,
place = {United States},
year = {1999},
month = {8}
}