相关论文: Ab initio effective Hamiltonians for cuprate super…

The magnetic interaction of a pair of bound magnetic polarons (BMP) in diluted magnetic semiconductors (DMS) is analyzed via a generalized Hubbard-type Hamiltonian for two carriers in the presence of effective magnetic fields arising from…

Band structure calculations for Ba_2Cu_3O_4Cl_2 within the local density approximation (LDA) are presented. The investigated compound is similar to the antiferromagnetic parent compounds of cuprate superconductors but contains additional…

We use the method of invariants to derive one- and two-band effective Hamiltonians of a noncentrosymmetric two-dimensional electron gas, in the presence of magnetic field. A complete classification of the antisymmetric spin-orbit and…

Using first-principles density-functional theory calculations, we obtain the non-coplanar nodal loop for a single-component molecular conductor [Pd(dddt)$_2$] consisting of HOMO and LUMO with different parity. Focusing on two typical Dirac…

We propose a single effective Hamiltonian to describe the low-energy electronic structure of a series of symmetric cationic diarylmethanes, which are all bridge-substituted derivatives of Michler's Hydrol Blue. Three-state diabatic…

An effective Hamiltonian is derived in the case of the strong Hund coupling and on-site Coulomb interaction by means of a projective perturbation approach. A physical mechanism for charge ordering in half-doped manganites…

An effective Hamiltonian is considered for hydrogen bonding between two molecules due to the quantum mechanical interaction between the orbitals of the H-atom and the donor and acceptor atoms in the molecules. The Hamiltonian acts on two…

Quantum simulations of electronic structure with a transformed Hamiltonian that includes some electron correlation effects are demonstrated. The transcorrelated Hamiltonian used in this work is efficiently constructed classically, at…

Strongly-correlated electrons in transition-metal oxides give rise to intriguing emergent phenomena, including high-temperature superconductivity in cuprates. While simplified one-band Hubbard models capture some aspects, explicitly…

Where the doped holes reside in cuprate superconductors has crucial implications for the understanding of the mechanism responsible for their high temperature superconductivity. It has been generally assumed that doped holes reside in…

We propose a general variational fermionic many-body wavefunction that generates an effective Hamiltonian in a quadratic form, which can then be exactly solved. The theory can be constructed within the density functional theory framework,…

Using as a model the Hubbard Hamiltonian we determine various basic properties of electron-doped cuprate superconductors like ${Nd}_{2-x}{Ce}_{x}{CuO}_{4}$ and ${Pr}_{2-x}{Ce}_{x}{CuO}_{4}$ for a spin-fluctuation-induced pairing mechanism.…

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…

A series of accurate ab initio calculations on Cu_pO-q finite clusters, properly embedded on the Madelung potential of the infinite lattice, have been performed in order to determine the local effective interactions in the CuO_2 planes of…

By a combination of Monte Carlo simulations and analytical calculations, we investigate the effective interactions between highly charged planar interfaces, neutralized by mobile counterions (salt-free system). While most previous analysis…

The repulsive Hubbard Hamiltonian is one of the foundational models describing strongly correlated electrons and is believed to capture essential aspects of high temperature superconductivity. Ultracold fermions in optical lattices allow…

We consider the spin-1/2 antiferromagnetic Heisenberg model on three frustrated lattices (the diamond chain, the dimer-plaquette chain and the two-dimensional square-kagome lattice) with almost dispersionless lowest magnon band. Eliminating…

The ab-initio many-body method suggested in the preceding paper is applied to the 3d transition metals Fe, Co, Ni, and Cu. We use a linearized muffin-tin orbital calculation to determine Bloch functions for the Hartree one-particle…

We consider the time-dependent Schr\"odinger equation on a Riemannian manifold $\mathcal{A}$ with a potential that localizes a certain class of states close to a fixed submanifold $\mathcal{C}$. When we scale the potential in the directions…

FeF$_3$, with its half-filled Fe$^{3+}$ $3d$ orbital, hence zero orbital angular momentum and $S=5/2$, is often put forward as a prototypical highly-frustrated classical Heisenberg pyrochlore antiferromagnet. By employing {\it ab initio}…