Related papers: Ab initio effective Hamiltonians for cuprate super…

We used quantum chemical ab initio methods to determine the effective parameters of Hubbard and $t-J$ models for the $\rm Na_{x}CoO_2$ compounds (x=0 and 0.5). As for the superconducting compound we found the $a_{1g}$ cobalt orbitals above…

The band structure of Ca_3PbO, which possesses a three-dimensional massive Dirac electron at the Fermi energy, is investigated in detail. Analysis of the orbital weight distributions on the bands obtained in the first-principles calculation…

These lecture notes introduce some simple effective Hamiltonians (also known as semi-empirical models) that have widespread applications to solid state and molecular systems. They are aimed as an introduction to a beginning graduate…

We describe the LDA bandstructure of YBa_2Cu_3O_7 in the 2 eV range from the Fermi energy using orbital projections and compare with YBa_2Cu_4O_8. Then, the high-energy and chain-related degrees of freedom are integrated out and we arrive…

A review of the Contractor Renormalization (CORE) method, as a systematic derivation of the low energy effective hamiltonian, is given, with emphasis on its differences and advantages over traditional perturbative (weak/strong links) real…

For the recently discovered cuprate superconductor $\mathrm{Ba_{2}CuO_{3+\delta}}$, we propose a lattice structure which resembles the model considered by Lieb to represent the vastly oxygen-deficient material. We first investigate the…

We derive an effective low-energy Hamiltonian for potassium loaded zeolite A, a unique ferromagnet from non-magnetic elements. We perform ab initio density functional calculations and construct maximally localized Wannier functions for…

The band inversion transition in a cylindrical HgTe nanowire is inducible via varying the nanowire radius. Here we derive the low-energy effective Hamiltonian describing the band structure of the HgTe nanowire close to the fundamental band…

We propose a refined scheme of deriving an effective low-energy Hamiltonian for materials with strong electronic Coulomb correlations beyond density functional theory (DFT). By tracing out the electronic states away from the target degrees…

Implicit in the study of magnetic materials is the concept of spin Hamiltonians, which emerge as the low-energy theories of correlation-driven insulators. In order to predict and establish such Hamiltonians for real materials, a variety of…

High-Tc superconductivity with possible $T_{c}\approx 80K$ has been reported in the single crystal of $\text{La}_{3}\text{Ni}_{2}\text{O}_{7}$ under high pressure. Based on the electronic structure given from the density functional theory…

We propose a way of obtaining effective low energy Hubbard-like model Hamiltonians from ab initio Quantum Monte Carlo calculations for molecular and extended systems. The Hamiltonian parameters are fit to best match the ab initio two-body…

An open question in designing superconducting quantum circuits is how best to reduce the full circuit Hamiltonian which describes their dynamics to an effective two-level qubit Hamiltonian which is appropriate for manipulation of quantum…

We review application of the SU(4) model of strongly-correlated electrons to cuprate and iron-based superconductors. A minimal self-consistent generalization of BCS theory to incorporate antiferromagnetism on an equal footing with pairing…

Using the tight-binding method in combination with first-principles calculations, we systematically derive a low-energy effective Hilbert subspace and Hamiltonian with spin-orbit coupling for two-dimensional hydrogenated and halogenated…

We consider the effect of the nearest neighbour copper-oxygen repulsion, V, when coupled to the charge transfer resonances Cu2+ to Cu3+ and Cu2+ to Cu+ in the high temperature cuprate superconductors. This is done by deriving effective low…

We theoretically explore the electronic structure of holes in cylindrical Germanium/Silicon core/shell nanowires using a perturbation theory approach. The approach yields a set of interpretable and transferable effective low-energy models…

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…

A multi-band effective-mass Hamiltonian is derived for lattice-matched semiconductor nanostructures in a slowly varying external magnetic field. The theory is derived from the first-principles magnetic-field coupling Hamiltonian of Pickard…

We consider a single particle tunnelling in a tight-binding model with nearest-neighbour couplings, in the presence of a periodic high-frequency force. An effective Hamiltonian for the particle is derived using an averaging method…