相关论文: First principles determination of the model parame…

We derive effective Hubbard-type Hamiltonians of $\kappa$-(ET)$_2X$, using an {\em ab initio} downfolding technique, for the first time for organic conductors. They contain dispersions of the highest occupied Wannier-type molecular orbitals…

The fascinating electronic properties of the family of layered organic molecular crystals kappa-(BEDT-TTF)2X where X is an anion (e.g., X=I3, Cu[N(CN)2]Br, Cu(SCN)2) are reviewed. These materials are particularly interesting because of…

We consider a multiband Hubbard model $H_m$ for Cu and O orbitals in Ba$_{2-x}$Sr$_x$CuO$_{3+\delta}$ similar to the tree-band model for two-dimensional (2D) cuprates. The hopping parameters are obtained from maximally localized Wannier…

Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-ion batteries. Spinel-type cathode materials Li$_x$Mn$_2$O$_4$…

The present paper covers the problem of parameters determination for High-$T_c$ superconductive copper oxides. Different approaches, {\it ab initio} LDA and LDA+U calculations and Generalized Tight-Binding (GTB) method for strongly…

We present an extensive comparison of models of structure formation with observations, based on linear and quasi-linear theory. We assume a critical matter density, and study both cold dark matter models and cold plus hot dark matter…

Theoretical ideas and experimental results concerning high temperature superconductors are reviewed. Special emphasis is given to calculations carried out with the help of computers applied to models of strongly correlated electrons…

We introduce an automated, flexible framework (aiida-hubbard) to self-consistently calculate Hubbard $U$ and $V$ parameters from first-principles. By leveraging density-functional perturbation theory, the computation of the Hubbard…

Magnetic materials are typically described in terms of the Heisenberg model, which provides an accurate account of thermodynamic properties when combined with first principles calculations. This approach is usually based on an energy…

We report ab-initio calculations for the electronic structure of organic charge transfer salts $\kappa$-(ET)$_2$Cu[N(CN)$_2$]Br, $\kappa$-(ET)$_2$Cu[N(CN)$_2$]I, $\kappa^{\prime \prime}$-(ET)$_2$Cu[N(CN)$_2$]Cl and…

A density functional theory for many-body lattice models is considered in which the single-particle density matrix is the basic variable. Eigenvalue equations are derived for solving Levy's constrained search of the interaction energy…

Using low-energy projection of the one-band t-t'-t"-Hubbard model we derive an effective spin-Hamiltonian and its spin-wave expansion to order 1/S. We fit the spin-wave dispersion of several parent compounds to the high-temperature…

The exchange-driven contribution to the magnetoelectric susceptibility $\hat\alpha$ is formulated using a microscopic model Hamiltonian coupling the spin degrees of freedom to lattice displacements and electric field, which may be…

Understanding the transport properties of cuprate superconductors is one of the central challenges in the physics of strongly correlated electrons. The most common approach is to define and solve a low-energy lattice model, but it is still…

The addition to the Hubbard Hamiltonian of a t' diagonal hopping term, which is considered to be material dependent for high-Tc cuprate superconductors, is generally suggested to obtain a model capable to describe the physics of high-Tc…

The Hubble tension refers to the significant discrepancy in the Hubble constant $H_{0}$ obtained from two different measurement methods in cosmology. One method derives data from the Cosmic Microwave Background (CMB) observations by the…

We study the spin-wave excitations in $\alpha$-RuCl$_3$ by the spin-wave theory. Starting from the five-orbital Hubbard model and the perturbation theory, we derive an effective isospin-$1/2$ model in the large Hubbard ($U$) limit. Based on…

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…

We present a novel treatment of finite temperature properties of the one-dimensional Hubbard model. Our approach is based on a Trotter-Suzuki mapping utilizing Shastry's classical model and a subsequent investigation of the quantum transfer…

We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site $U$ and inter-site $V$) in the framework of DFT+$U$ and DFT+$U$+$V$. The code does not require the use of…