2017
DOI: 10.1016/j.fluid.2017.03.023
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Numerical aspects of classical density functional theory for one-dimensional vapor-liquid interfaces

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Cited by 39 publications
(30 citation statements)
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“…Although different numerical methods have been applied, 36 the standard method in DFT is to solve for the density profiles by use of fixed point iteration. To calculate the planar density profile, the functional derivative in Eq.…”
Section: B Non-local Density Functional Theorymentioning
confidence: 99%
See 1 more Smart Citation
“…Although different numerical methods have been applied, 36 the standard method in DFT is to solve for the density profiles by use of fixed point iteration. To calculate the planar density profile, the functional derivative in Eq.…”
Section: B Non-local Density Functional Theorymentioning
confidence: 99%
“…The convergence of the iteration can be sped up significantly by using an Anderson mixing scheme. 36,37 C. Predictive density gradient theory…”
Section: B Non-local Density Functional Theorymentioning
confidence: 99%
“…using a damped Picard iteration in combination with an Anderson mixing scheme to accelerate the convergence rate. 44 For a compact notation, we henceforth omit the subscript 0 in the equilibrium density profile; we use ( ) for the vector of density profiles of all components in the system. The we only consider non-polar, non-associating molecules, leading to the following Helmholtz energy contributions…”
Section: Computational Details Classical Density Functional Theorymentioning
confidence: 99%
“…In addition, an advanced iteration method is required for replacing the simple Picard iteration to accelerate ePC-SAFT-DFT calculation further. Anderson mixing is an elaborate iteration method that has been used in the work by Mairhofer and Gross (2017) and Shen et al (2021) , showing desirable performance in accelerating DFT computing. Therefore, replacing the Picard iteration with Anderson mixing can be an effective strategy.…”
Section: Introductionmentioning
confidence: 99%