Related papers: RTGW2020: A powerful implementation of DFT + Gutzw…
The LDA+DMFT method is a very powerful tool for gaining insight into the physics of strongly correlated materials. It combines traditional ab-initio density-functional techniques with the dynamical mean-field theory. The core aspects of the…
We formulate the on-site occupation dependent exchange correlation energy and effective potential of hybrid functionals for localized states and connect them to the on-site correction term of the DFT+U method. Our derivation provides a…
We propose a method based on the discrete truncated Wigner approximation (DTWA) for computing out-of-time-order correlators. This method is applied to long-range interacting quantum spin systems where the interactions decay as a power law…
The variational discrete action theory (VDAT) at \mathcal{N}=3 is a potent tool for accurately capturing Mott and Hund physics at zero temperature in d=\infty at a cost comparable to the Gutzwiller approximation, which is recovered by VDAT…
A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge…
We discuss a parameter-free and computationally efficient ab initio simulation approach for moderately and strongly correlated materials, the multitier self-consistent $GW$+EDMFT method. This scheme treats different degrees of freedom, such…
The Hubbard Hamiltonian is investigated by means of a variational trial wave function of Gutzwiller's type. The wave function includes nearest - neighbor correlations in an explicit form. To calculate density matrices the method of…
We develop an efficient approach to evaluate range-separated exact exchange for grid or plane-wave based representations within the Generalized Kohn-Sham DFT (GKS-DFT) framework. The Coulomb kernel is fragmented in reciprocal space, and we…
In this paper the local iterative Lie-Schwinger block-diagonalization method, introduced in [FP], [DFPR1], and [DFPR2] for quantum chains, is extended to higher-dimensional quantum lattice systems with Hamiltonians that can be written as…
The effective low-energy models of the Hubbard model are usually derived from perturbation theory. Here we derive the effective model of the Hubbard model in spin space and t-J space using a unitary transformation from numerical…
We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme…
In quantum many-body physics, one aims to understand emergent phenomena and effects of strong interactions, ideally by developing a simple theoretical picture. Recently, progress in quantum simulators has enabled the measurement of site…
Wave function (WF) in density functional theory (DFT) embedding methods provide a framework for performing localized, high accuracy WF calculations on a system, while not incurring the full computational cost of the WF calculation on the…
We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…
We determine the ground-state properties of a gas of interacting bosonic atoms in a one-dimensional optical lattice. The system is modelled by the Bose-Hubbard Hamiltonian. We show how to apply the time-evolving block decimation method to…
In this article, we propose an energy functional at the level of DFT+U+V that allows us to compute self-consistently the values of the on-site interaction, Hubbard U and Hund J, as well as the intersite interaction V. This functional…
The effective on-site Coulomb interaction (Hubbard $U$) between 5$f$ electrons in actinide metals (Th-Cf) is calculated with the framework of density-functional theory (DFT) using linear response approach. The $U$ values seldom rely on the…
The study of nonequilibrium phenomena in correlated lattice systems has developed into an active and exciting branch of condensed matter physics. This research field provides rich new insights that could not be obtained from the study of…
We study Hartree-Fock, Gutzwiller, Baeriswyl, and combined Gutzwiller-Baeriswyl wave functions for the exactly solvable one-dimensional $1/r$-Hubbard model. We find that none of these variational wave functions is able to correctly…
The ground state of the two-dimensional (2D) Hubbard model is investigated by adopting improved wave functions that take into account intersite electron correlation beyond the Gutzwiller ansatz. The ground-state energy is lowered…