相关论文: Electronic properties of the dimerized one-dimensi…

We initiate the recently proposed $\boldsymbol{w}$-ensemble one-particle reduced density matrix functional theory ($\boldsymbol{w}$-RDMFT) by deriving the first functional approximations and illustrate how excitation energies can be…

We revisit the one-dimensional attractive Hubbard model by using the Bethe-ansatz based density-functional theory and density-matrix renormalization method. The ground-state properties of this model are discussed in details for different…

We apply the density-matrix renormalization group (DMRG) method to a one-dimensional Hubbard model that lacks Umklapp scattering and thus provides an ideal case to study the Mott-Hubbard transition analytically and numerically. The model…

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…

We present a novel and comprehensive microscopic study of Luther-Emery-paired phases in a strongly interacting atomic Fermi gas inside a parabolic trap and a one-dimensional (1D) optical lattice. Our work is based on a lattice version of…

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…

In this paper we establish a connection between density functional theory (DFT) for lattice models and common real-space DFT. We consider the lattice DFT description of a two-level model subject to generic interactions in Mermin's DFT…

Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…

The Local Molecular Field Theory (LMF) developed by Weeks and co-workers has proved successful for treating the structure and thermodynamics of a variety of non-uniform liquids. By reformulating LMF in terms of one-body direct correlation…

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…

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…

The process of renormalisation in nonperturbative Hamiltonian Effective Field Theory (HEFT) is examined in the $\Delta$-resonance scattering channel. As an extension of effective field theory incorporating the L\"uscher formalism, HEFT…

We propose a lattice density-functional theory for {\it ab initio} quantum chemistry or physics as a route to an efficient approach that approximates the full configuration interaction energy and orbital occupations for molecules with…

Localized orbital-based quantum embedding, as originally formulated in the context of density matrix embedding theory (DMET), is revisited from the perspective of lattice density functional theory (DFT). An in-principle exact (in the sense…

We investigate the approach to the universal regime of the dilute unitary Fermi gas as the density is reduced to zero in a lattice model. To this end we study the chemical potential, superfluid order parameter and internal energy of the…

Ab initio modeling of dynamic structure factors (DSF) and related density response properties in the warm dense matter (WDM) regime is a challenging computational task. The DSF, convolved with a probing X-ray beam and instrument function,…

The ground-state properties of C$_{20}$ fullerene clusters are determined in the framework of the Hubbard model by using lattice density-functional theory (LDFT) and scaling approximations to the interaction-energy functional. Results are…

We benchmark the ground state energies and the density profiles of atomic repulsive Fermi gases in optical lattices computed via Density Functional Theory (DFT) against the results of diffusion Monte Carlo (DMC) simulations. The main focus…

We introduce the functional hierarchical tensor under a wavelet basis (FHT-W) ansatz for high-dimensional density estimation in lattice models. Recently, the functional tensor network has emerged as a suitable candidate for density…

We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…