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Parallel segregated Schur complement methods for fluid density functional theories

delete2007-01-01
delete23
PRE
AI
M
Michael A. Heroux *
A
Andrew G. Salinger
L
Laura J. Douglas Frink
DOI：10.1137/060661594delete
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Abstract

Abstract

En 中文
Numerical formulations of density functional theories for inhomogeneous fluids (fluid-DFTs) require the solution of large systems of equations with many degrees of freedom (DOF) per node on a computational grid. Historically, solvers for these problems have used simple Picard iterations across DOF or, more recently, fully coupled general algebraic techniques. In this paper we look at fluid-DFTs from a fresh perspective, retaining a fully coupled formulation but segregating variables for the purpose of introducing Schur complement formulations and specialized preconditioners. By viewing fluid-DFTs from this perspective, we develop a mathematical framework and a collection of solution algorithms that have a dramatic impact on the robustness, performance, and scalability of the implicit equations generated by fluid-DFTs.
Keywords:
inhomogeneous fluids
density functional theories
Schur complement
iterative methods

Journal

SIAM Journal on Scientific Computing cover
SIAM Journal on Scientific Computing
IF:
2.6
Papers:
5.1K
Citations:
1.8W

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No organization information available