Related papers: A density functional theory for general hard-core …
The exact form of the kinetic energy functional has remained elusive in orbital-free models of density functional theory (DFT). This has been the main stumbling block for the development of a general-purpose framework on this basis. Here,…
Ultracold atoms in optical lattices provide clean, tunable, and well-isolated realizations of paradigmatic quantum lattice models. With the recent advent of quantum-gas microscopes, they now also offer the possibility to measure the…
We present a scheme for investigating arbitrary thermal observables in spatially inhomogeneous equilibrium many-body systems. Extending the grand canonical ensemble yields any given observable as an explicit hyper-density functional.…
The object of the present article is a 1d lattice-gas system comprised of soft-particles, wherein particles interact only if they occupy the same or a neighboring site, as a simple representation of penetrable particles of soft condensed…
We present a density functional theory (DFT) for lattice models with local electron-electron (e-e) and electron-phonon (e-ph) interactions. Exchange-correlation potentials are derived via dynamical mean field theory for the…
The expression of the free energy density of a classical crystalline system as a gradient expansion in terms of a set of order parameters is developed using classical density functional theory. The goal here is to extend and complete an…
The van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a promising approach for including dispersion in approximate density functional theory exchange-correlation functionals. Indeed, an…
I use the method of classical density-functional theory in the weighted-density approximation of Tarazona to investigate the phase diagram and the interface structure of a two-dimensional lattice-gas model with three phases -- vapour,…
Rigorous mathematical foundations of density functional theory are revisited, with some use of infinitesimal (nonstandard) methods. A thorough treatment is given of basic properties of internal energy and ground-state energy functionals…
This thesis describes the development of the density matrix embedding theory (DMET) and its applications to lattice strongly correlated electron problems, including a review of DMET theory and algorithms (Ch 2), investigation of finite size…
The kinetic theory description of a low density gas of hard spheres or disks, confined between two parallel plates separated a distance smaller than twice the diameter of the particles, is addressed starting from the Liouville equation of…
A detailed calculation of the coherent and incoherent dynamic structure functions of the free Fermi gas, starting from their expressions in terms of the one- and semi-diagonal two-body density matrices, is derived and discussed. Their…
Finite density systems can be explored with Lattice QCD through the calculation of multi-hadron correlation functions. Recently, systems with up to 12 $\pi^+$'s or $K^+$'s have been studied to determine the 3-$\pi^+$ and 3-$K^+$…
We present a simple model for an associating liquid in which polymorphism and density anomaly are connected. Our model combines a two dimensional lattice gas with particles interacting through a soft core potential and orientational degrees…
A generalization of the Density Functional Theory is proposed. The theory developed leads to single-particle equations of motion with a quasi-local mean-field operator, which contains a quasi-particle position-dependent effective mass and a…
The $k$-NN hard core lattice gas model on a square lattice, in which the first $k$ next nearest neighbor sites of a particle are excluded from being occupied by another particle, is the lattice version of the hard disc model in two…
We obtain the phase diagram of the hard core lattice gas with third nearest neighbor exclusion on the triangular lattice using Monte Carlo simulations that are based on a rejection-free flat histogram algorithm. In a recent paper [J. Chem.…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…
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…
Spectral densities encode non-perturbative information crucial in computing physical observables in strongly coupled field theories. Using lattice gauge theory data, we perform a systematic study to demonstrate the potential of recent…