/fundamental-measure-theory-for-hard-disk

A classical density functional theory code for hard disk crystal

Primary LanguageJupyter Notebook

hard_disk_fundamental_measure_theory

Free minimizing free energy for one hard disk triangular unitcell.

A simple code for how to minimizing free energy with designed functionals in Fourier space.

Functionals derived by R.Roth et.al (Roth, Roland, Klaus Mecke, and Martin Oettel. "Communication: Fundamental measure theory for hard disks: Fluid and solid." (2012): 081101.)

For GPU speedup , see "Massively parallel GPU-accelerated minimization of classical density functional theory"

For more efficient alorigth , search "discrete inversion in iterative subspace"

For crystal-fluid properties of mixture, one can check my work "Phase diagrams and crystal–fluid surface tensions in additive and nonadditive two–dimensional hard disk mixtures" ( https://www.researchgate.net/publication/325075403_Phase_diagrams_and_crystalfluid_surface_tensions_in_additive_and_nonadditive_two-dimensional_hard_disk_mixtures or https://journals.aps.org/pre/abstract/10.1103/PhysRevE.98.012608)

My mail : shang-chun.lin@uni-tuebingen.de