Related papers: The Gutzwiller Density Functional Theory
In this work, we study the wavefunctions of the one dimensional $1/r$ Hubbard model in the strong interaction limit $U =\infty$. A set of Gutzwiller-Jastorw wavefunctions are shown to be eigen-functions of the Hamiltonian. The entire…
This review explains the relationship between density functional theory and strongly correlated models using the simplest possible example, the two-site Hubbard model. The relationship to traditional quantum chemistry is included. Even in…
We give a self-contained derivation of the low-energy effective interactions of the SU($N$) Hubbard model, a multiflavor generalization of the one-band Hubbard model, by using a generalized Schrieffer-Wolff transformation (SWT). The…
The study of ground-state properties of the Fermi-Hubbard model is a long-lasting task in the research of strongly correlated systems. Owing to the exponentially growing complexity of the system, a quantitative analysis usually demands high…
We extend our exact reformulation of the bosonic many-body problem in terms of a stochastic Hartree ansatz to a stochastic Gutzwiller ansatz for the Bose Hubbard model. This makes the corresponding Monte Carlo method more efficient for…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep…
The self-energy-functional approach proposed recently is applied to the single-band Hubbard model at half-filling to study the Mott-Hubbard metal-insulator transition within the most simple but non-trivial approximation. This leads to a…
The previously proposed ansatz for density cumulant theory that combines orbital-optimization and a parameterization of the 2-electron reduced density matrix cumulant in terms of unitary coupled cluster amplitudes (OUDCT) is carefully…
The Gutzwiller variational wave function is shown to correspond to a particular disentanglement of the thermal evolution operator, and to be physically consistent only in the temperature range U<<kT<<E_F, the Fermi energy of the…
Density functional theory is a successful branch of numerical simulations of quantum systems. While the foundations are rigorously defined, the universal functional must be approximated resulting in a `semi'-ab initio approach. The search…
A single-band Hubbard model with nearest and next-nearest neighbour hopping is studied for $d=1$, 2, 3, using both analytical and numerical techniques. In one dimension, saturated ferromagnetism is found above a critical value of $U$ for a…
We combine the single site dynamical mean field theory (DMFT) with the non-local GW method. This is done fully self-consistently and we apply our formalism to a one-band Hubbard model. Eventually at self-consistency the full self-energy and…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
We study the effects of quantum fluctuations in the two-component Bose-Hubbard model generalizing to mixtures the quantum Gutzwiller approach introduced recently in [Phys. Rev. Research 2, 033276 (2020)]. As a basis for our study, we…
The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…
We theoretically examine the driven-dissipative Bose-Hubbard dimer in the optical bistable regime. Various approximation schemes based on a Gutzwiller mean field decoupling are applied and compared. Depending on the system parameters we…
Using a separable many-body variational wavefunction, we formulate a self-consistent effective Hamiltonian theory for fermionic many-body system. The theory is applied to the two-dimensional Hubbard model as an example to demonstrate its…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
A Density Matrix Functional theory is constructed semi-empirically for the two-level Lipkin model. This theory, based on natural orbitals and occupation numbers, is shown to provide a good description for the ground state energy of the…