Related papers: Multiplet ligand-field theory using Wannier orbita…
Twisted bilayer graphene (TBLG) has emerged as an important platform for studying correlated phenomena, including unconventional superconductivity, in two-dimensional systems. The complexity of the atomic-scale structures in TBLG has made…
Except for small molecules, it is impossible to solve many electrons systems without imposing severe approximations. If the configuration interaction approaches (CI) or Coupled Clusters techniques \cite{FuldeBook} are applicable for…
We argue that MacMahon representation of Ding-Iohara-Miki (DIM) algebra spanned by plane partitions is closely related to the Hilbert space of a 3d field theory. Using affine matrix model we propose a generalization of Bethe equations…
We have investigated the electronic structure of Sr2IrO4 using core level resonant inelastic x-ray scattering. The experimental spectra can be well reproduced using ab initio density functional theory based multiplet ligand field theory…
We extend Wertheim's thermodynamic perturbation theory to derive the association free energy of a multicomponent mixture for which double bonds can form between any two pairs of the molecules' arbitrary number of bonding sites. This…
Modern applications require a robust and theoretically solid tool for the realistic modeling of electronic states in low dimensional nanostructures. The $k \cdot p$ theory has fruitfully served this role for the long time since its…
LDA+DMFT (Local Density Approximation combined with Dynamical Mean-Field Theory) computation scheme has been used to calculate spectral properties of LaFeAsO -- the parent compound for new high-T$_c$ iron oxypnictides. Coulomb repulsion $U$…
Functionals that strive to correct for such self-interaction errors, such as those obtained by imposing the Perdew-Zunger self-interaction correction or the generalized Koopmans' condition, become orbital dependent or orbital-density…
In this paper we present an approach aimed at performing many-body calculations of Born-effective charges of crystalline insulators, by including the electron-correlation effects. The scheme is implemented entirely in the real space, using…
We develop a wide general theory of bilinear bi-parameter singular integrals $T$. First, we prove a dyadic representation theorem starting from $T1$ assumptions and apply it to show many estimates, including $L^p \times L^q \to L^r$…
We report density functional theory calculations for Mo$_3$S$_7$(dmit)$_3$. We derive an ab initio tight-binding model from overlaps of Wannier orbitals; finding a layered model with interlayer hopping terms $\sim3/4$ the size of the…
In this paper, we investigate the multilinear boundedness properties of the higher ($n$-th) order Calder\'on commutator for dimensions larger than two. We establish all multilinear endpoint estimates for the target space…
We investigated the Cu/Ni-O$_2$ bilayer multi-orbital Hubbard model with Cu/Ni impurity approximation embedded in the O lattice by incorporating the 3d$^{8}$ multiplet structure coupled to a full O-2p band. For this simplified model of…
We extend the Intrinsic Atomic Orbital (IAO) method for localisation of molecular orbitals to calculate well-localised generalised Wannier functions in crystals using the Pipek--Mezey locality metric. We furthermore present a one-shot…
We apply the dynamical mean field theory (DMFT) in the iterative perturbation theory(IPT) to doubly degenerate eg bands and triply degenerate tg bands on a simple cubic lattice and calculate the spectrum and optical conductivity in…
Rare-earth based scintillators in general and lanthanum bromide (LaBr_3) in particular represent a challenging class of materials due to pronounced spin-orbit coupling and subtle interactions between d and f states that cannot be reproduced…
We present an ab initio quantum theory of the metal-insulator transition in Ti$_2$O$_3$. The recently developed cluster LDA+DMFT scheme is applied to describe the many-body features of this compound. The conventional single site DMFT cannot…
Spin-orbital liquids provide an exactly solvable route to three-dimensional Z2 quantum spin liquids beyond the original Kitaev setting. Built from higher-dimensional Clifford-algebra representations, spin-orbital Hamiltonians can be…
We present a new, all-electron implementation of the GW approximation and apply it to wurtzite ZnO. Eigenfunctions computed in the local-density approximation (LDA) by the full-potential linearized augmented-plane-wave (LAPW) or the…
Quantitative prediction of electronic properties in correlated materials requires simulations without empirical truncations and parameters. We present a method to achieve this goal through a new ab initio formulation of dynamical mean-field…