Related papers: Electronic properties of the dimerized one-dimensi…
A systematic diagrammatic expansion for Gutzwiller-wave functions (DE-GWF) is formulated and used for the description of superconducting (SC) ground state in the two-dimensional Hubbard model with electron-transfer amplitudes t (and t')…
The Hubbard model on a semi-infinite three-dimensional lattice is considered to investigate electron-correlation effects at single-crystal surfaces. The standard second-order perturbation theory in the interaction U is used to calculate the…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
We investigate the Peierls transition in the one-dimensional Peierls-Hubbard model at half filling in the adiabatic approximation for the lattice. Depending on the value of the electron-lattice coupling constant g the equilibrium…
Fermionic atoms in a large-scale, homogeneous optical lattice provide an ideal quantum simulator for investigating the fermionic Hubbard model, yet achieving this remains challenging. Here, by developing a hybrid potential that integrates a…
We investigate a one-dimensional water-like lattice model with Van der Waals and hydrogen-bond interactions, allowing for particle number fluctuations through a chemical potential. The model, defined on a chain with periodic boundary…
We apply a recently introduced hybridization-flow functional renormalization group scheme for Anderson-like impurity models as an impurity solver in a dynamical mean-field theory (DMFT) approach to lattice Hubbard models. We present how…
As a new approach to efficiently describe correlation effects in the relativistic quantum world we propose to consider reduced density matrix functional theory, where the key quantity is the first-order reduced density matrix (1-RDM). In…
We evaluate the density matrix of an arbitrary quantum mechanical system in terms of the quantities pertinent to the solution of the time-dependent density functional theory (TDDFT) problem. Our theory utilizes the adiabatic connection…
The asymmetric Hubbard dimer is used to study the density-dependence of the exact frequency-dependent kernel of linear-response time-dependent density functional theory. The exact form of the kernel is given, and the limitations of the…
One of the great challenges of electronic structure theory is the quest for the exact functional of density functional theory. Its existence is proven, but it is a complicated multivariable functional that is almost impossible to…
A detailed account of the implementation of equations of the Relativistic Density Functional Theory (RDFT) using basis sets of APW/LAPW type with flexible extensions provided by local orbitals is given. Earlier discoveries of the importance…
We use the classical version of the density-functional theory in the weighted-density approximation to build up the entire phase diagram and the interface structure of a two-dimensional lattice-gas model which is known, from previous…
We study the two-dimensional square lattice Hubbard model for small to moderate interaction strengths $1\leq U/t\leq 4$ by means of the ladder dual fermion approach. The non-local correlations beyond dynamical mean-field theory lower the…
Expansion dynamics of interacting fermions in a lattice are simulated within the one-dimensional (1D) Hubbard model, using the essentially exact time-evolving block decimation (TEBD) method. In particular, the expansion of an initial…
A recent paper [V. L. Campo et. al., Phys. Rev. Lett. 99, 240403 (2007) has proposed a two-parameter scaling method to determine the phase diagram of the fermionic Hubbard model from optical lattice experiments. Motivated by this proposal,…
Accurate modeling in the warm dense matter regime is a persistent challenge with the most detailed models such as quantum molecular dynamics and path integral Monte Carlo being immensely computationally expensive. Density functional theory…
We study the formation of charge density waves (CDW's) in one-dimensional Hubbard superlattices, modeled by a repeated pattern of repulsive (U>0) and free (U=0) sites. By means of Lanczos diagonalizations for the ground state, we calculate…
We compare the behavior of the finite-temperature Hartree-Fock model with that of thermal density functional theory using both ground-state and temperature-dependent approximate exchange functionals. The test system is bcc Li in the…
This paper studies DFT models for homogeneous 1D materials in the 3D space. It follows our previous work about DFT models for homogeneous 2D materials in 3D. We show how to reduce the problem from a 3D energy functional to a 2D energy…