Related papers: Hyper-density functional theory of soft matter
In a recent paper [Phys. Rev. E \textbf{76}, 031202 (2007)], Schmidt has proposed a Fundamental Measure Density Functional Theory for one-dimensional nonadditive hard-rod fluid mixtures and has compared its predictions for the bulk…
We give a variational formulation of classical statistical mechanics where the one-body density and the local entropy distribution constitute the trial fields. Using Levy's constrained search method it is shown that the grand potential is a…
A finite temperature many-particle theory of condensed matter systems is formulated using the functional Schroedinger picture. Using the interacting electron gas as a model system, we solve the equation of motion for the density matrix…
Recently, a theoretical framework known as {\it ballistic macroscopic fluctuation theory} has been developed to study large-scale fluctuations and correlations in many-body systems exhibiting ballistic transport. In this paper, we review…
We have developed a theory for inhomogeneous systems that allows for incorporation of effects of mesoscopic fluctuations. A hierarchy of equations relating the correlation and direct correlation functions for the local excess $\phi({\bf…
Exact relations are derived for the Fermi Hubbard spectral weight function for infinite U at zero temperature in the thermodynamic limit for any dimension,any lattice structure and general hopping matrix. These relations involve moments of…
To speak about fundamental measure theory obliges to mention dimensional crossover. This feature, inherent to the systems themselves, was incorporated in the theory almost from the beginning. Although at first it was thought to be a…
Classical density-functional theory provides an efficient alternative to molecular dynamics simulations for understanding the equilibrium properties of inhomogeneous fluids. However, application of density-functional theory to multi-site…
We present a new approach to the static finite temperature correlation functions of the Heisenberg chain based on functional equations. An inhomogeneous generalization of the n-site density operator is considered. The lattice path integral…
Density functional theory can be extended to excited states by means of a unified variational approach for passive state ensembles. This extension overcomes the restriction of the typical density functional approach to ground states, and…
Many-electron systems at substantial finite temperatures and densities present a major challenge to density functional theory. Very little is known about the free-energy behavior over the temperature range of interest, for example, in the…
An approximate partition functional is derived for the infinite-dimensional Hubbard model. This functional naturally includes the exact solution of the Falicov-Kimball model as a special case, and is exact in the uncorrelated and atomic…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…
Faithful representations of atomic environments and general models for regression can be harnessed to learn electron densities that are close to the ground state. One of the applications of data-derived electron densities is to orbital-free…
A variational formulation for the calculation of interacting fermion systems based on the density-matrix functional theory is presented. Our formalism provides for a natural integration of explicit many-particle effects into standard…
We consider a system of particles interacting via a purely repulsive, soft-core potential recently introduced to model effective pair interactions between dendrimers, which is expected to lead to the formation of crystals with multiple…
The Hubbard model provides a test bed to investigate the complex behaviour arising from electron-electron interaction in strongly-correlated systems and naturally emerges as the foundation model for lattice density functional theory (DFT).…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
Density functional theory is the standard theory for computing the electronic structure of materials, which is based on a functional that maps the electron density to the energy. However, a rigorous form of the functional is not known and…