ALF is a new function derived from the ideal free energy in MDFT that quantifies local angular order of solvent molecules, providing complementary information to polarization and charge density.
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Test-particle sum rules optimize parameters in Lutsko FMT to yield improved White-Bear mark II functional for hard-sphere fluids with better accuracy and consistency.
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The Angular Localization Function (ALF): a practical tool to measure solvent angular order with Molecular Density Functional Theory
ALF is a new function derived from the ideal free energy in MDFT that quantifies local angular order of solvent molecules, providing complementary information to polarization and charge density.
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Using test particle sum rules to improve approximations in classical DFT : White-Bear and White-Bear mark II versions of the Lutsko Functional
Test-particle sum rules optimize parameters in Lutsko FMT to yield improved White-Bear mark II functional for hard-sphere fluids with better accuracy and consistency.
- Density Profiles and Direct Correlation Functions from Density Functional Theory in Binary Hard-Sphere Crystals: Substitutional Solid and Interstitial Solid Solution