Related papers: The Overlapping Muffin-Tin Approximation
The optimized effective potential (OEP) method presents an unambiguous way to construct the Kohn-Sham potential corresponding to a given diagrammatic approximation for the exchange-correlation functional. The OEP from the random-phase…
I describe an implementation of the overlap action, which is built from an action which is itself an approximate overlap action. It appears to be about a factor of 15-20 less expensive to use, than the usual overlap action with the Wilson…
We present a protocol for computing core-ionisation energies for molecules, which is essential for reproducing X-Ray photoelectron spectroscopy experiments. The electronic structure of both the ground state and the core-ionised states are…
We propose a fast method for high order approximation of potentials of the Helmholtz type operator Delta+kappa^2 over hyper-rectangles in R^n. By using the basis functions introduced in the theory of approximate approximations, the cubature…
We review the recently proposed extension of the Gutzwiller approximation, M. Schiro' and M. Fabrizio, Phys. Rev. Lett. 105, 076401 (2010), designed to describe the out-of-equilibrium time-evolution of a Gutzwiller-type variational wave…
We give a simple computational approach to mathematical quasicrystals, combining cut-and-project methods with self-similarity. Starting with a Pisot unit $\beta$ and an iterated function system $g_k(z)=\beta z +z_k, \ k=1,...,m$ in a…
We investigate the Fermi polaron problem in a spin-1/2 Fermi gas in an optical lattice for the limit of both strong repulsive contact interactions and one dimension. In this limit, a polaronic-like behaviour is not expected, and the physics…
The stochastic density functional theory (DFT) [Phys. Rev. Lett. 111, 106402 (2013)] is a valuable linear scaling approach to Kohn-Sham DFT that does not rely on the sparsity of the density matrix. Linear (and often sub-linear) scaling is…
This work presents a mathematical theory for electromagnetic scattering resonances in a subwavelength annular hole embedded in a metallic slab, with the annulus width $h\ll1$. The model is representative among many 3D subwavelength hole…
Optical traps and lattices provide a new opportunity to study strongly correlated high spin systems with cold atoms. In this article, we review the recent progress on the hidden symmetry properties in the simplest high spin fermionic…
We present a method based on the scattering $\mathbb{T}$ operator, and conservation of net real and reactive power, to provide physical bounds on any electromagnetic design objective that can be framed as a net radiative emission,…
A complete and consistent inversion technique is proposed to derive an accurate interaction potential from an effective-range function for a given partial wave in the neutral case. First, the effective-range function is Taylor or Pad\'e…
Fully-nonlocal two-projector norm-conserving pseudopotentials are shown to be compatible with a systematic approach to the optimization of convergence with the size of the plane-wave basis. A new formulation of the optimization is…
We determine conditions on the filling of electrons in a crystalline lattice to obtain the equivalent of a band insulator -- a gapped insulator with neither symmetry breaking nor fractionalized excitations. We allow for strong interactions,…
For materials which are incorrectly predicted by density functional theory to be metallic, an iterative procedure must be adopted in order to perform GW calculations. In this paper we test two iterative schemes based on the quasi-particle…
A strategy for the systematic design of polymeric superlattices with tailor-made mini-bandgaps and carrier mini-effective masses is described and computationally implemented by means of an envelope crystalline-orbital method, which is a…
In this work, we use valley-topological triangular resonators coupled to an input waveguide to evaluate the quality of the topological protection. To that purpose, we first analyze via numerical simulations the existence of backward…
We consider a model of two (fully) compact polymer chains, coupled through an attractive interaction. These compact chains are represented by Hamiltonian paths (HP), and the coupling favors the existence of common bonds between the chains.…
We utilize Bardeen's tunneling theory to calculate intra- and interorbital hopping integrals between phosphorus donors in silicon using known orbital wave functions. While the two-donor problem can be solved directly, the knowledge of…
The decay of $\alpha$ particle from a nucleus is viewed as a quantum resonance state of a two-body scattering process of the $\alpha$+daughter nucleus pair governed by a novel nucleus-nucleus potential in squared Woods-Saxon form. By the…