Related papers: Classical density-functional theory for water
The morphometric approach is a powerful ansatz for decomposing the chemical potential for a complex solute into purely geometrical terms. This method has proven accuracy in hard spheres, presenting an alternative to comparatively expensive…
Classical density functional theory (DFT) is a powerful framework to study inhomogeneous fluids. Its standard form is based on the knowledge of a generating free energy functional. If this is known exactly, then the results obtained by…
It has been extensively demonstrated through first principles quantum mechanics calculations that water exhibits strong hydrogen bond cooperativity. Classical molecular simulation and statistical mechanics methods typically assume pairwise…
We use machine learning methods to approximate a classical density functional. As a study case, we choose the model problem of a Lennard Jones fluid in one dimension where there is no exact solution available and training data sets must be…
Over the last few decades, classical density-functional theory (DFT) and its dynamic extensions (DDFTs) have become powerful tools in the study of colloidal fluids. Recently, previous DDFTs for spherically-symmetric particles have been…
Quantum simulation methods based on density-functional theory are currently deemed unfit to cope with atomic heat transport within the Green-Kubo formalism, because quantum-mechanical energy densities and currents are inherently ill-defined…
A introduction into density-functional theory and electronic structure methods is given, that aims at providing an intuitive understanding of the underlying concepts for the novice as well as an entry point towards the more advanced…
To calculate the solvation of hydrophobic solutes we have developed the method based on the fundamental measure treatment of the density functional theory. This method allows us to carry out calculations of density profiles and the…
We analyze the structure of the Fundamental Measure Theory for the free energy density functional of hard sphere mixtures. A comparative study of the different versions of the theory, and other density functional approaches, is done in…
The first well founded perturbation theory for classical solid systems is presented. Theoretical approaches to thermodynamic and structural properties of the hard-sphere solid provide us with the reference system. The traditional…
In the last 50 years, equilibrium density functional theory (DFT) has been proven to be a powerful, versatile and predictive approach for the statics and structure of classical particles. This theory can be extended to the nonequilibrium…
We propose a density functional for anisotropic fluids of hard body particles. It interpolates between the well-established geometrically based Rosenfeld functional for hard spheres and the Onsager functional for elongated rods. We test the…
The glass transition of a hard sphere system is investigated within the framework of the density functional theory (DFT). Molecular dynamics (MD) simulations are performed to study dynamical behavior of the system on the one hand and to…
We derive an exact equation for density changes induced by a general external field that corrects the hydrostatic approximation where the local value of the field is adsorbed into a modified chemical potential. Using linear response theory…
We present a versatile density functional approach (DFT) for calculating the depletion potential in general fluid mixtures. In contrast to brute force DFT, our approach requires only the equilibrium density profile of the small particles…
Using a hydrogen molecule as a test system we demonstrate how to compute the effective potential according to the formalism of the new density functional theory (DFT), in which the basic variable is the set of spherically averaged densities…
In this work we develop a new classical perturbation theory for water which incorporates the transition to tetrahedral symmetry in both the dispersion and hydrogen bonding contributions to the free energy. This transition is calculated…
Low accuracy of the Solvation Free Energy (SFE) calculation is a known problem of the numerical methods of the Integral Equation Theory of Liquids and the Classical Density Functional Theory (Classical DFT). Although functionals with…
Sessile hydrogel drops on rigid surfaces exhibit wetting/contact morphology intermediate between liquid drops and glass spheres. Using density functional theory, we reveal the contact forces acting between a hydrogel and a rigid glass…
These are notes prepared for presentation at the workshop "Challenges in Granular Matter" at the Abdus Salam Institute for Theoretical Physics, Trieste, August 2001. Revisions and figures will be added at a later date. Many features of real…