Related papers: The Shirley reduced basis: a reduced order model f…
We present a new implementation of the k-space interpolation scheme for electronic structure presented by E. L. Shirley, Phys. Rev. B 54, 16464 (1996). The method permits the construction of a compact k-dependent Hamiltonian using a…
We develop a comprehensive theory for the effective dynamics of Bloch electrons based on symmetry. We begin with a scheme to systematically derive the irreducible representations (IRs) characterizing the Bloch functions. Starting from a…
When described through a plane-wave basis set, the inclusion of exact nonlocal exchange in hybrid functionals gives rise to a singularity, which slows down the convergence with the density of sampled $k$ points in reciprocal space. In this…
In this work, we analyse space-time reduced basis methods for the efficient numerical simulation of hemodynamics in arteries. The classical formulation of the reduced basis (RB) method features dimensionality reduction in space, while…
We develop a numerical Brillouin-zone integration scheme for real-time propagation of electronic systems with time-dependent density functional theory. This scheme is based on the decomposition of a large simulation into a set of small…
Reduced Bloch mode expansion is presented for fast periodic media band structure calculations. The expansion employs a natural basis composed of a selected reduced set of Bloch eigenfunctions. The reduced basis is selected within the…
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…
Density functional calculations of electronic structures of materials is one of the most used techniques in theoretical solid state physics. These calculations retrieve single electron wavefunctions and their eigenenergies. The berry suite…
A novel general formalism for the maximal symetrization and reduction of fields (MSRF) is proposed and applied to wavefunctions in solid state nanostructures. Its primary target is to provide an essential tool for the study and analysis of…
In this work, we consider the construction of efficient surrogates for the stochastic version of the Landau-Lifshitz-Gilbert (LLG) equation using model order reduction techniques, in particular, the Reduced Basis (RB) method. The Stochastic…
The recently developed selected columns of the density matrix (SCDM) method [J. Chem. Theory Comput. 11, 1463, 2015] is a simple, robust, efficient and highly parallelizable method for constructing localized orbitals from a set of…
The semiclassical quantization of cyclotron orbits for two-dimensional Bloch electrons in a coupled two band model with a particle-hole symmetric spectrum is considered. As concrete examples, we study graphene (both mono and bilayer) and…
Spontaneous Rayleigh-Brillouin scattering (RBS) experiments have been performed in air for pressures in the range 0.25 - 3 bar and temperatures in the range 273 - 333 K. The functional behaviour of the RB-spectral profile as a function of…
We present a class of reduced basis (RB) methods for the iterative solution of parametrized symmetric positive-definite (SPD) linear systems. The essential ingredients are a Galerkin projection of the underlying parametrized system onto a…
The Schrieffer-Wolff (SW) method is a version of degenerate perturbation theory in which the low-energy effective Hamiltonian H_{eff} is obtained from the exact Hamiltonian by a unitary transformation decoupling the low-energy and…
In solid state physics, electronic properties of crystalline materials are often inferred from the spectrum of periodic Schr\"odinger operators. As a consequence of Bloch's theorem, the numerical computation of electronic quantities of…
We present a Bloch modes' based Green's function scattering formalism for cost efficient forward modelling of disordered binary surface textures. The usage of Bloch modes of an unperturbed reference ordered system as ansatz allows our…
In this paper, we propose a reduced-dimensional smoothed particle hydrodynamics (SPH) formulation for quasi-static and dynamic analyses of plate and shell structures undergoing finite deformation and large rotation. By exploiting…
We show the linear response theory of spatial-scale-dependent relaxation moduli for overdamped Brownian particle systems. We employ the Irving-Kirkwood stress tensor field as the microscopic stress tensor field. We show that the…
A scaling theory of replica symmetry breaking (RSB) in the SK-model is presented in the framework of critical phenomena for the scaling regime of small inverse RSB-orders, small temperatures, small magnetic fields, and near opposite…