Theory

This section introduces the theoretical background used in CmmDFT. These sections are taken from the published article [DeRidderV27] and the Ph.D. thesis of Vic De Ridder.

• Basic classical density functional theory
  • Density profile
  • Grand potential
  • Euler–Lagrange equation
  • Free-energy decomposition
  • Ideal-gas contribution
  • External potentials
  • Bulk limit
• Approximations to the excess functional
  • Fundamental measure theory
  • Mean field approximation
  • Local density approximation
  • Weighted density approximation
  • Correlation correction
  • Perturbed chain statistical associating fluid theory
  • Approximations for non-spherical molecules
• Numerical solving algorithms
  • Line search Picard iterations
  • Fast inertial relaxation engine
  • Anderson acceleration
  • Quasi Newton methods
  • Conjugate gradient descent
  • Convergence criteria
• Extracting free energy profiles of diffusion and diffusivities from cDFT
  • Framework flexibility
• Collective-variable description
• Approximating the constrained external potential
• Guest free-energy profiles for flexible frameworks
• Practical workflow
• References