Related papers: Hyper-density functional theory of soft matter
A recently developed viewpoint on the fundamentals of density-functional theory for finite interacting spin-lattice systems that centers around the notion of degeneracy regions is presented. It allows for an entirely geometrical description…
Many phenomena of strongly correlated materials are encapsulated in the Fermi-Hubbard model whose thermodynamical properties can be computed from its grand canonical potential according to standard procedures. In general, there is no closed…
We develop a classical density functional for water which combines the White Bear fundamental-measure theory (FMT) functional for the hard sphere fluid with attractive interactions based on the Statistical Associating Fluid Theory…
By using the Rosenfeld density functional we determine the number density profiles of both components of binary hard-sphere fluids close to a planar hard wall as well as the corresponding excess coverage and surface tension. The comparison…
We formulate the theory of an extremely correlated electron liquid, generalizing the standard Fermi liquid. This quantum liquid has specific signatures in various physical properties, such as the Fermi surface volume and the narrowing of…
In this paper we review the latest achievements of density functional theory in understanding the physics of diluted magnetic semiconductors. We focus on transition metal doped III-V semiconductors, which show spontaneous ferromagnetic…
An effective field theory for clean electron systems is developed in analogy to the generalized nonlinear sigma-model for disordered interacting electrons. The physical goal is to separate the soft or massless electronic degrees of freedom…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
The celebrated work of Onsager on hard particle systems, based on the truncated second order virial expansion, is valid at relatively low volume fractions for large aspect ratio particles. While it predicts the isotropic-nematic phase…
The nonequilibrium thermodynamics of interacting quantum many-body systems is investigated within the framework of thermal time-dependent density functional theory using a generalized linear-response formulation for the full quantum work…
Machine learning methods for solving the equations of dynamical mean-field theory are developed. The method is demonstrated on the three dimensional Hubbard model. The key technical issues are defining a mapping of an input function to an…
Two-component Fermi gases with tunable repulsive or attractive interactions inside quasi-one-dimensional (Q1D) harmonic wells may soon become the cleanest laboratory realizations of strongly correlated Luttiger and Luther-Emery liquids…
For a high temperature non-Abelian plasma, we reformulate the hard thermal loop approximation as an effective classical thermal field theory for the soft modes. The effective theory is written in local Hamiltonian form, and the thermal…
In this study, we introduce a novel implementation of density functional theory integrated with single-site dynamical mean-field theory to investigate the complex properties of strongly correlated materials. This comprehensive…
The significant discrepancy between first-principles calculations and experimental analyses for the relaxation of the (001) surface of rhodium has been a puzzle for some years. In this paper we present density functional theory calculations…
We develop a full microscopic replica field theory of the dynamical transition in glasses. By studying the soft modes that appear at the dynamical temperature we obtain an effective theory for the critical fluctuations. This analysis leads…
It is shown here that Kohn-Sham equations cannot be derived from Hohenberg-Kohn theory without an additional postulate. Assuming that a functional derivative with respect to total electron density exists leads in general to a theory…
We use theory and simulations to investigate the existence of amorphous glassy states in ultrasoft colloids. We combine the hyper-netted chain approximation with mode-coupling theory to study the dynamic phase diagram of soft repulsive…
Ensemble density functional theory extends the usual Kohn-Sham machinery to quantum state ensembles involving ground- and excited states. Recent work by the authors [Phys. Rev. Lett. 119, 243001 (2017); 123, 016401 (2019)] has shown that…
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our approximation corresponds to a highly non-local density…