Related papers: Hubbard-U calculations for Cu from first-principle…
Recent development on fractional Chern insulators and proximate phases call for a real space representation of isolated Chern bands. Here we propose a new method for a general construction of optimally localized Wannier functions from such…
A novel hybrid scheme is proposed. The {\it ab initio} LDA calculation is used to construct the Wannier functions and obtain single electron and Coulomb parameters of the multiband Hubbard-type model. In strong correlation regime the…
Since the preliminary work of Anisimov and co-workers, the Hubbard corrected DFT+$U$ functional has been used for predicting properties of correlated materials by applying on-site effective Coulomb interactions to specific orbitals.…
Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure…
We consider Lorentzian CFT Wightman functions in momentum space. In particular, we derive a set of reference formulas for computing two- and three-point functions, restricting our attention to three-point functions where the middle operator…
We describe and implement a first-principles algorithm based on maximally-localized Wannier functions for calculating the shift-current response of piezoelectric crystals in the independent-particle approximation. The proposed algorithm…
We investigate analytically the performance of many-body energy functionals, derived respectively by Klein and Luttinger and Ward, at different levels of diagrammatic approximations, ranging from second Born, to GW, to the so-called…
Although effective for two dimensional (2D) systems, some approximations may fail in describing the properties of one-dimensional (1D) models, which belong to a different universality class. In this paper, we analyze the adequacy of the…
A systematic first-principle study is performed to calculate the lattice parameters, electronic structure, and thermodynamic properties of UN using the local-density approximation (LDA)+\emph{U} and the generalized gradient approximation…
A recently proposed ab initio Hartree-Fock approach aimed at directly obtaining the Wannier functions of a crystalline insulator is applied to polymers. The systems considered are the LiH chain and trans-polyacetylene. In addition to being…
When using Wannier functions to study the electronic structure of multi-parameter Hamiltonians $H^{(\boldsymbol k,\bf \lambda)}$ carrying a dependence on crystal momentum $\boldsymbol k$ and an additional periodic parameter $\bf\lambda$,…
The Laguerre functions constitute one of the fundamental basis sets for calculations in atomic and molecular electron-structure theory, with applications in hadronic and nuclear theory as well. While similar in form to the Coulomb…
We introduce a maximally-localized Wannier function representation of Bloch excitons, two-particle correlated electron-hole excitations, in crystalline solids, where the excitons are maximally-localized with respect to an average…
We propose a nonlocal theory of single-particle excitations. It is based on an off-diagonal effective medium and the projection operator method for treating the retarded Green function. The theory determines the nonlocal effective medium…
We have developed a practical scheme to construct partly occupied, maximally localized Wannier functions (WFs) for a wide range of systems. We explain and demonstrate how the inclusion of selected unoccupied states in the definition of the…
The effective on-site Coulomb interaction (Hubbard $U$) between localized electrons at crystal surfaces is expected to be enhanced due to the reduced coordination number and reduced subsequent screening. By means of first principles…
Recently, within the framework of the Composite Operator Method, it has been proposed a three-pole solution for the two-dimensional Hubbard model [Eur. Phys. J. B 87, 45 (2014)], which is still considered one of the best candidate model to…
Employing the QCD factorization formalism we compute $B_{u}^{-} \to \gamma^{\ast} \, \ell \, \bar \nu_{\ell}$ form factors with an off-shell photon state possessing the virtuality of order $m_b \, \Lambda_{\rm QCD}$ and $m_b^2$,…
The electronic structures and optical properties of cubic HfO2 are calculated by means of generalized gradient approximation (GGA) +U approach. Without on-site Coulomb interactions, the band gap of cubic HfO2 is 2.92eV, much lower than the…
We prove an interior Schauder estimate for the Laplacian on metric products of two dimensional cones with a Euclidean factor, generalizing the work of Donaldson and reproving the Schauder estimate of Guo-Song. We characterize the space of…