Related papers: Multiplet ligand-field theory using Wannier orbita…
Building upon the recent progress on the intriguing underlying physics for the newly discovered infinite-layer nickelates, in this article we review an examination of valence charge and spin excitations via multi-orbital Hubbard models as…
We have derived consistent sets of band parameters (band gaps, crystal field-splittings, band gap deformation potentials, effective masses, Luttinger and EP parameters) for AlN, GaN, and InN in the zinc-blende and wurtzite phases employing…
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…
We review recent results on the properties of materials with correlated electrons obtained within the LDA+DMFT approach, a combination of a conventional band structure approach based on the local density approximation (LDA) and the…
Construction of maximally localized Wannier functions (MLWFs) has been implemented within the linear combination of pseudo-atomic orbital (LCPAO) method. Detailed analysis using MLWFs is applied to three closely related materials, single…
We used ab-initio quantum chemical methods, treating explicitly the strong correlation effects within the cobalt 3d shell, as well as the screening effects on the effective integrals, for accurately determining on-site and nearest-neighbor…
The pursuit of a lattice analogue for Landau levels has been a central theme in condensed matter physics. Although the correspondence between Chern bands and the lowest Landau level has been widely studied, a lattice realization of the…
We review the formalisms of the self-consistent GW approximation to many-body perturbation theory and of the generation of optimally-localized Wannier functions from groups of energy bands. We show that the quasiparticle Bloch wave…
Koopmans-compliant functionals provide an orbital-density-dependent framework for an accurate evaluation of spectral properties; they are obtained by imposing a generalized piecewise-linearity condition on the total energy of the system…
Many rotational invariants for crystal structure representations have been used to describe the structure-property relationship by machine learning. The machine learning interatomic potential (MLIP) is one of the applications of rotational…
Construction of hybrid atomic orbitals is proposed as the approximate common eigen states of finite first moment matrices. Their hybridization and orientation can be a-priori tunned as per their anticipated neighbourhood. Their Wannier…
Starting from a single band Hubbard model in the Wannier function basis, we revisit the problem of the ligand contribution to exchange and derive explicit formulae for the exchange integrals in metal oxide compounds in terms of atomic…
An analytic solution of the Hartree-Fock problem for a 2DEG at filling 1/3 and half an electron per unit cell is presented. The Coulomb interaction dynamically breaks the first Landau level in three narrow sub-bands, one of which is fully…
We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…
Many-body calculations for multi-orbital systems at present typically employ Slater or Kanamori interactions which implicitly assume a full rotational invariance of the orbitals, whereas the real crystal has a lower symmetry. In cubic…
Motivated by recent experiments demonstrating the creation of atomically sharp interfaces between hexagonal sapphire and cubic SrTiO$_3$ with finite twist, we here develop and study a general electronic band theory for this novel class of…
We present in the context of supersymmetric gauge theories an extension of the Weyl integration formula, first discovered by Robert Wendt, which applies to a class of non-connected Lie groups. This allows to count in a systematic way…
The sensitivity of Density Functional Theory plus Dynamical Mean Field Theory calculations to different constructions of the correlated orbitals is investigated via a detailed comparison of results obtained for the quantum material…
A microscopic theory for the NMR anomalies of the planar Cu and O sites in superconducting La_1.85Sr_0.15CuO_4 is presented that quantitatively explains the observations without the need to invoke anit-ferromagnetic spin fluctuations on the…
We describe a systematic approach to the construction of loop-integrand bases at arbitrary loop-order, sufficient for the representation of general quantum field theories. We provide a graph-theoretic definition of `power-counting' for…