Related papers: Locality properties and Wannier functions for inte…

Naturally occuring or man-made systems displaying periodic spatial modulations of their properties on a nanoscale constitute superlattices. Such modulated structures are important both as prototypes of simple nanotechnological devices and…

To understand sparse systems we must account for both strong local atom bonds and weak nonlocal van der Waals forces between atoms separated by empty space. A fully nonlocal functional form [H. Rydberg, B.I. Lundqvist, D.C. Langreth, and M.…

A scheme within density functional theory is proposed that provides a practical way to generalize to unrestricted geometries the method applied with some success to layered geometries [H. Rydberg, et al., Phys. Rev. Lett. 91, 126402…

The dimerized one-dimensional Hubbard model is studied in the framework of lattice density-functional theory (LDFT). The single-particle density matrix gamma_{ij} with respect to the lattice sites is considered as basic variable. The…

The Hubbard model is investigated in the framework of lattice density functional theory (LDFT). The single-particle density matrix $\gamma_{ij}$ with respect the lattice sites is considered as the basic variable of the many-body problem. A…

Using the properties of the local Boltzmann weights of integrable interaction-round-a-face (IRF or face) models we express local operators in terms of generalized transfer matrices. This allows for the derivation of discrete functional…

A versatile method for combining density functional theory (DFT) in the local density approximation (LDA) with dynamical mean-field theory (DMFT) is presented. Starting from a general basis-independent formulation, we use Wannier functions…

A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…

Ubiquitous Van der Waals interactions between atoms and molecules are important for many molecular and solid structures. These systems are often studied from first principles using the Density Functional Theory (DFT). However, the commonly…

We consider the antiferromagnetic Heisenberg and the repulsive Hubbard model on two $N$-site one-dimensional lattices, which support dispersionless one-particle states corresponding to localized states on triangular trapping cells. We…

Thanks to the nearsightedness principle, the low-energy electronic structure of solids can be represented by localized states such as the Wannier functions. Wannier functions are actively being applied to a wide range of phenomena in…

Since the seminal work of Marzari and Vanderbilt, maximally localized Wannier functions have become widely used as a real-space representation of the electronic structure of periodic materials. In this paper we introduce selectively…

Topological states of matter were first introduced for non-interacting fermions on an infinite uniform lattice. Since then, substantial effort has been made to generalize these concepts to more complex settings. Recently, local markers have…

We construct and apply an exchange-correlation functional for the one-dimensional Hubbard model. This functional has built into it the Luttinger-liquid and Mott-insulator correlations, present in the Hubbard model, in the same way in which…

Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. For weak electric fields, the isothermal conductivity is…

We consider the extended Hubbard model and introduce a corresponding Heisenberg-like problem written in terms of spin operators. The derived formalism is reminiscent of Anderson's idea of the effective exchange interaction and takes into…

Maximally localized Wannier functions are the key tool for a variety of physical applications of Bloch states. Here we develop a simple and exact procedure to construct maximally localized Wannier functions for one dimensional periodic…

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…

Wannier functions have widespread utility in condensed matter physics and beyond. Topological physics, on the other hand, has largely involved the related notion of compactly-supported Wannier-type functions, which arise naturally in flat…

Moir\'e materials formed in two-dimensional semiconductor heterobilayers are quantum simulators of Hubbard-like physics with unprecedented electron-density and interaction-strength tunability. Compared to atomic scale Hubbard-like systems,…