Related papers: An adaptive planewave method for electronic struct…
Consider the scattering of a time-harmonic electromagnetic plane wave by an open cavity which is embedded in a perfectly electrically conducting infinite ground plane. This paper concerns the numerical solutions of the open cavity…
We present an improved method to calculate defect formation energies that overcomes the band-gap problem of Kohn-Sham density-functional theory (DFT) and reduces the self-interaction error of the local-density approximation (LDA) to DFT. We…
We consider waveform iterations for dynamical coupled problems, or more specifically, PDEs that interact through a lower dimensional interface. We want to allow for the reuse of existing codes for the subproblems, called a partitioned…
In wavelet based electron structure calculations introducing a new, finer resolution level is usually an expensive task, this is why often a two-level approximation is used with very fine starting resolution level. This process results in…
This paper is concerned with quadrature/cubature rules able to deal with multiple subspaces of functions, in such a way that the integration points are common for all the subspaces, yet the weights are tailored to each specific subspace.…
We present two efficient numerical methods for susceptibility artifact correction applicable in Echo Planar Imaging (EPI), an ultra fast Magnetic Resonance Imaging (MRI) technique widely used in clinical applications. Both methods address a…
The rigorous coupled-wave analysis (RCWA) is one of the most successful and widely used methods for modeling periodic optical structures. It yields fast convergence of the electromagnetic far-field and has been adapted to model various…
A new iterative technique is presented for solving of initial value problem for certain classes of multidimensional linear and nonlinear partial differential equations. Proposed iterative scheme does not require any discretization,…
An algorithm for computing eigenvalues and eigenfunctions of the angular spheroidal wave equation, based on a known but scarcely used method, is developed. By requiring the regularity of the wave function, represented by its series…
The electron pair approximation offers a resource efficient variational quantum eigensolver (VQE) approach for quantum chemistry simulations on quantum computers. With the number of entangling gates scaling quadratically with system size…
The eigenvector-dependent nonlinear eigenvalue problem (NEPv) $A(P)V=V\Lambda$, where the columns of $V\in\mathbb{C}^{n\times k}$ are orthonormal, $P=VV^{\mathrm{H}}$, $A(P)$ is Hermitian, and $\Lambda=V^{\mathrm{H}}A(P)V$, arises in many…
An alternative to Density Functional Theory are wavefunction based electronic structure calculations for solids. In order to perform them the Exponential Wall (EW) problem has to be resolved. It is caused by an exponential increase of the…
Transmission Electron Microscopy enables high-resolution imaging of materials, but the resulting images are difficult to interpret directly. One way to address this is exit wave reconstruction, i.e., the recovery of the complex-valued…
By design, the variational quantum eigensolver (VQE) strives to recover the lowest-energy eigenvalue of a given Hamiltonian by preparing quantum states guided by the variational principle. In practice, the prepared quantum state is…
We present a combination of the recently developed double incremental expansion of potential energy surfaces with the well-established adaptive density-guided approach to grid construction. This unique methodology is based on the use of an…
Multiscale and multiphysics problems need novel numerical methods in order for them to be solved correctly and predictively. To that end, we develop a wavelet based technique to solve a coupled system of nonlinear partial differential…
In this paper we present and analyse a high accuracy method for computing wave directions defined in the geometrical optics ansatz of Helmholtz equation with variable wave number. Then we define an "adaptive" plane wave space with small…
The density functional theory (DFT) in electronic structure calculations can be formulated as either a nonlinear eigenvalue or direct minimization problem. The most widely used approach for solving the former is the so-called…
Phase reconstruction is important in transmission electron microscopy for structural studies. We describe electron Fourier ptychography and its application to phase reconstruction of both radiation-resistant and beam-sensitive materials. We…
We describe a novel framework for estimating subsurface properties, such as rock permeability and porosity, from time-lapse observed seismic data by coupling full-waveform inversion, subsurface flow processes, and rock physics models. For…