相关论文: Ab initio effective Hamiltonians for cuprate super…
We discuss the construction of low-energy tight-binding Hamiltonians for condensed matter systems with a strong coupling to the quantum electromagnetic field. Such Hamiltonians can be obtained by projecting the continuum theory on a given…
We present rigorous results for several variants of the Hubbard model in the strong-coupling regime. We establish a mathematically controlled perturbation expansion which shows how previously proposed effective interactions are, in fact,…
Quantum computing is emerging as a new computational paradigm with the potential to transform several research fields, including quantum chemistry. However, current hardware limitations (including limited coherence times, gate infidelities,…
Using a generalized polar decomposition of the gauge fields into gauge-rotation and gauge-invariant parts, which Abelianises the Non-Abelian Gauss-law constraints, an unconstrained Hamiltonian formulation of QCD can be achieved. The exact…
Semiconductor nanowires based on non-nitride III-V compounds can be synthesized under certain growth conditions to favor the appearance of wurtzite crystal phase. Despite the reports in literature of ab initio band structures for these…
In quantum simulation, many-body phenomena are probed in controllable quantum systems. Recently, simulation of Bose-Hubbard Hamiltonians using cold atoms revealed previously hidden local correlations. However, fermionic many-body Hubbard…
To determine the strength of essential electronic and magnetic interactions in the iridates Sr$_2$IrO$_4$ and Ba$_2$IrO$_4$ - potential platforms for high-temperature superconductivity - we use many-body techniques from wavefunction-based…
The direct bandgap found in hexagonal germanium and some of its alloys with silicon allows for an optically active material within the group-IV semiconductor family with various potential technological applications. However, there remain…
Motivated by recent neutron and x-ray observations in V$_2$O$_3$, we derive the effective Hamiltonian in the strong coupling limit of an Hubbard model with three degenerate t_{2g} states containing two electrons coupled to spin S = 1, and…
Starting from the symmetry aspects and tight-binding method in combination with first-principles calculation, we systematically derive the low-energy effective Hamiltonian involving spin-orbit coupling (SOC) for silicene, which is very…
An effective low-energy Hamiltonian of itinerant electrons for iridium oxide Na2IrO3 is derived by an ab initio downfolding scheme. The model is then reduced to an effective spin model on a honeycomb lattice by the strong coupling…
Unscreened Hartree-Fock approximation (HFA) calculations for metallic Fe, Co, Ni, and Cu are presented, by using a quantum-chemical approach. We believe that these are the first HFA results to have been done for crystalline 3d transition…
The parent compounds of the high-temperature cuprate superconductors are Mott insulators. It has been generally agreed that understanding the physics of the doped Mott insulators is essential to understanding the mechanism of high…
A novel effective Hamiltonian in the subspace of singly occupied states is obtained by applying the Gutzwiller projection approach to a generalized Hubbard model with the interactions between two nearest- neighbor sites. This model provides…
We derive the effective low energy Hamiltonian for the tight-binding model with the hopping integral slowly varying along the chain. The effective Hamiltonian contains the kinetic energy with position dependent mass, which is inverse to the…
We suggest an efficient method to resolve electronic cusps in electronic structure calculations by using an effective transcorrelated Hamiltonian. This effective Hamiltonian takes a simple form for plane wave bases, containing up to…
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…
In high Tc superconductors the magnetic and electronic properties are determined by the probability that valence electrons virtually jump from site to site in the CuO2 planes, a mechanism opposed by on-site Coulomb repulsion and favored by…
The electronic band structure of cubic HfO2 is calculated using an it ab initio all-electron self--consistent linear augmented plane-wave method, within the framework of the local-density approximation and taking into account…
Motivated by the homometallic intertwining double-chain ferrimagnets A_3_Cu_3_(PO_4_)_4_ (A=Ca,Sr,Pb), we investigate the low-energy structure of their model Hamiltonian H=\sum_n_[J_1_(S_{n :1}_+S_{n :3}_)…