Related papers: Ab-initio procedure for effective models of correl…
We constructed the one-particle spectral functions (diagonal and off-diagonal) which reproduce BCS for weak coupling and which take into account the effect of correlations on superconductivity in the attractive Hubbard model. The diagonal…
It is shown that at low densities, quantum dots with few electrons may be mapped onto effective charge-spin models for the low-energy eigenstates. This is justified by defining a lattice model based on a many-electron pocket-state basis in…
The low energy region of certain transition metal compounds reveals dramatic correlation effects between electrons, which can be studied by photoelectron spectroscopy. Theoretical investigations are often based on multi-orbital impurity…
In this work we investigate the Wigner localization of two interacting electrons at very low density in two and three dimensions using the exact diagonalization of the many-body Hamiltonian. We use our recently developed method based on…
The electronic properties in a solid depend on the specific form of the wave-functions that represent the electronic states in the Brillouin zone. Since the discovery of topological insulators, much attention has been paid to the…
The electronic structure, when restricted to the d-band approximation, is a computational model that is both efficient and useful for describing transition metals. In the absence of considering delocalized sp-states, this approximation…
Within the reduced basis methods approach, an effective low-dimensional subspace of a quantum many-body Hilbert space is constructed in order to investigate, e.g., the ground-state phase diagram. The basis of this subspace is built from…
A general method is presented to unfold band structures of first-principles super-cell calculations with proper spectral weight, allowing easier visualization of the electronic structure and the degree of broken translational symmetry. The…
From configuration interaction (CI) ab initio calculations, we derive an effective two-orbital extended Hubbard model based on the gerade (g) and ungerade (u) molecular orbitals (MOs) of the charge-transfer molecular conductor (TTM-TTP)I_3…
The development and first applications of a new periodic energy decomposition analysis (pEDA) scheme for extended systems based on the Kohn-Sham approach to density functional theory are described. The pEDA decomposes the binding energy…
The so-called minimal models of unconventional superconductivity are lattice models of interacting electrons derived from materials in which electron pairing arises from purely repulsive interactions. Showing unambiguously that a minimal…
A charge conserving approximation scheme determining the excitations of crystalline solids is proposed. Like other such approximations, it relies on "downfolding" of the original microscopic model to a simpler electronic model on the…
Effective Hamiltonians for LaFeAsO and LaFePO are derived from the downfolding scheme based on first-principles calculations and provide insights for newly discovered superconductivity in the family of LnFeAsO$_{1-x}$F$_x$, Ln = La, Ce, Pr,…
We present and implement a self-consistent D$\Gamma$A approach for multi-orbital models and ab initio materials calculations. It is applied to the one-band Hubbard model at various interaction strengths with and without doping, to the…
We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn-Sham density functional theory, leveraging the low-rank nature of the frequency-dependent density response operator. In…
Derivation of low-energy effective models by a partial trace summation of the electronic degrees of freedom far away from the Fermi level, called downfolding, is reexamined. We propose an improved formalism free from the double-counting of…
We present $\vec{k}$-dependent one-particle spectra and corresponding effective bandstructures for the $2d$ Hubbard model calculated within the dynamical molecular field theory (DMFT). This method has proven to yield highly nontrivial…
A model subspace configuration interaction method is developed to obtain chemically accurate electron correlations by diagonalising a very compact effective Hamiltonian of realistic molecule. The construction of the effective Hamiltonian is…
Single-band Hubbard model at criticality of the metal-insulator transition is studied using approximations derived from parquet theory. It is argued that only the electron-hole and interaction two-particle channels in the parquet algebra…
We introduce an effective tight-binding model to discuss penta-graphene and present an analytical solution. This model only involves the $\pi$-orbitals of the sp$^2$-hybridized carbon atoms and reproduces the two highest valence bands. By…