Two- and three-dimensional nonlocal density functional theory for inhomogeneous fluids. 1. Algorithms and parallelization
Fluids adsorbed near surfaces, near macromolecules, and in porous materials are inhomogeneous, exhibiting 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 two- and three-dimensional 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 the efforts to develop efficient numerical algorithms so that nonlocal 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.
- Research Organization:
- Sandia National Lab., Albuquerque, NM (US)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 20030412
- Journal Information:
- Journal of Computational Physics, Vol. 159, Issue 2; Other Information: PBD: 10 Apr 2000; ISSN 0021-9991
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
FLUIDS
MATHEMATICAL MODELS
TWO-DIMENSIONAL CALCULATIONS
THREE-DIMENSIONAL CALCULATIONS
POROUS MATERIALS
ALGORITHMS
ADSORPTION
INTEGRAL EQUATIONS
SOLVATION
PARALLEL PROCESSING