Related papers: Fast algorithm for periodic density fitting for Bl…
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…
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…
A grid-based real-space implementation of the Projector Augmented Wave (PAW) method of P. E. Blochl [Phys. Rev. B 50, 17953 (1994)] for Density Functional Theory (DFT) calculations is presented. The use of uniform 3D real-space grids for…
We developed fast direct solver for 3D Helmholtz and Maxwell equations in layered medium. The algorithm is based on the ideas of cyclic reduction for separable matrices. For the grids with major uniform part (within the survey domain in the…
We present an all-electron, periodic {\GnWn} implementation within the numerical atomic orbital (NAO) basis framework. A localized variant of the resolution-of-the-identity (RI) approximation is employed to significantly reduce the…
We formulate and demonstrate experimentally the high-resolution spectral method based on Bloch-wave symmetry properties for extracting mode dispersion in periodic waveguides from measurements of near-field profiles. We characterize both the…
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…
We present an algorithm for the rapid numerical integration of smooth, time-periodic differential equations with small nonlinearity, particularly suited to problems with small dissipation. The emphasis is on speed without compromising…
Using Brillouin light scattering spectroscopy and dynamical matrix method calculations, we study collective spin waves in dense arrays of periodically double-side width-modulated Permalloy nanowires. Width modulation is achieved by creating…
We propose a simple iterative algorithm to construct the optimal multi-configuration approximation of an $N$-fermion wave function. That is, $M\geq N $ single-particle orbitals are sought iteratively so that the projection of the given wave…
We investigate second order linear wave equations in periodic media, aiming at the derivation of effective equations in $\R^n$, $n \in \{1, 2, 3\}$. Standard homogenization theory provides, for the limit of a small periodicity length…
We discuss in detail the Bloch waves method for calculation of energy and orientation dependent scattering cross-section for inelastic scattering of electrons on crystals. Convergence properties are investigated and a new algorithm with…
We introduce a non-Hermitian approximation of Bloch optical equations. This approximation provides a complete description of the excitation, relaxation and decoherence dynamics of ensembles of coupled quantum systems in weak laser fields,…
Bloch wave homogenization is a spectral method for obtaining effective coefficients for periodically heterogeneous media. This method hinges on the direct integral decomposition of periodic operators, which is not available in a suitable…
We are interested in numerically solving a transitional model derived from the Bloch model. The Bloch equation describes the time evolution of the density matrix of a quantum system forced by an electromagnetic wave. In a high frequency and…
An efficient method for calculating the electronic structure of systems that need a very fine sampling of the Brillouin zone is presented. The method is based on the variational optimization of a "single" (i.e. common to all points in the…
A robust density fitting method for calculating Coulomb matrix elements over Bloch functions based on calculation of two- and three-center matrix elements of the Ewald potential is described and implemented in a Gaussian orbital basis in…
We study the quadratic resource allocation problem and its variant with lower and upper constraints on nested sums of variables. This problem occurs in many applications, in particular battery scheduling within decentralized energy…
One of the most accurate methods for solving the time-dependent Schr\"{o}dinger equation uses a combination of the dynamic Fourier method with the split-operator algorithm on a tensor-product grid. To reduce the number of required grid…
We present a method to construct an efficient approximation to the bare exchange and screened direct interaction kernels of the Bethe-Salpeter Hamiltonian for periodic solid state systems via the interpolative separable density fitting…