Related papers: Hyper-density functional theory of soft matter
We study the variance in the number of points contained within a window $\Omega$ of arbitrary size, and to further illuminate our understanding of {\it hyperuniform} systems, i.e., point patterns that do not possess long-wavelength…
A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…
Finite temperature density functional theory requires representations for the internal energy, entropy, and free energy as functionals of the local density field. A central formal difficulty for an orbital-free representation is…
Drawing on the theory of quantum mechanical stress, we introduce the stress density in density functional theory. In analogy with the Chetty-Martin energy density, the stress density provides a spatial resolution of the contributions to the…
Mixtures of hard hyperspheres in odd space dimensionalities are studied with an analytical approximation method. This technique is based on the so-called Rational Function Approximation and provides a procedure for evaluating equations of…
We argue in favour of developing a comprehensive dynamical theory for rationalizing, predicting, designing, and machine learning nonequilibrium phenomena that occur in soft matter. To give guidance for navigating the theoretical and…
The principles of density-functional theory are studied for finite lattice systems represented by graphs. Surprisingly, the fundamental Hohenberg-Kohn theorem is found void in general, while many insights into the topological structure of…
This review explains the relationship between density functional theory and strongly correlated models using the simplest possible example, the two-site Hubbard model. The relationship to traditional quantum chemistry is included. Even in…
A classical density functional theory is applied to study solvation of solutes in water. An approx- imate form of the excess functional is proposed for water. This functional requires the knowledge of pure solvent direct correlation…
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…
Thermal density functional theory calculations often use the Mermin-Kohn-Sham scheme, but employ ground-state approximations to the exchange-correlation (XC) free energy. In the simplest solvable nontrivial model, an asymmetric Hubbard…
The power of machine learning (ML) provides the possibility of analyzing experimental measurements with an unprecedented sensitivity. However, it still remains challenging to probe the subtle effects directly related to physical observables…
Many systems, including biological tissues and foams, are made of highly packed units having high deformability but low compressibility. At two dimensions, these systems offer natural tesselations of plane with fixed density, in which…
Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature, high-density conditions. Currently, density functional theory molecular dynamics is used to…
The density profiles and corresponding order parameters of the hard ellipsoids confined between two hard walls and also in contact with a single hard wall are studied using the density functional theory. The Hyper-Netted Chain (HNC)…
The thermodynamics and microstructure of confined fluids with small particle number are best described using the canonical ensemble. However, practical calculations can usually only be performed in the grand-canonical ensemble, which can…
We introduce a non-equilibrium density-functional theory of local temperature and associated local energy density that is suited for the study of thermoelectric phenomena. The theory rests on a local temperature field coupled to the…
We study Density Functional Theory models for systems which are translationally invariant in some directions, such as a homogeneous 2-d slab in the 3-d space. We show how the different terms of the energy are modified and we derive reduced…
The fundamental measure approach to classical density functional theory has been shown to be a powerful tool to predict various thermodynamic properties of hard-sphere systems. We employ this approach to determine not only one-particle…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…