Related papers: First-principles calculation of optical responses …
We propose an algorithm to determine Maximally Localized Wannier Functions (MLWFs). This algorithm, based on recent theoretical developments, does not require any physical input such as initial guesses for the Wannier functions, unlike…
Nonlinear optical (NLO) phenomena such as harmonic generation, Kerr, and Pockels effects are of great technological importance for lasers, frequency converters, modulators, switches, etc. Recently, two-dimensional (2D) materials have drawn…
We report on the linear and nonlinear optical response of metamaterials evoked by first and second order multipoles. The analytical ground on which our approach bases permits for new insights into the functionality of metamaterials. For the…
We extend the Intrinsic Atomic Orbital (IAO) method for localisation of molecular orbitals to calculate well-localised generalised Wannier functions in crystals using the Pipek--Mezey locality metric. We furthermore present a one-shot…
We discuss a method for determining the optimally-localized set of generalized Wannier functions associated with a set of Bloch bands in a crystalline solid. By ``generalized Wannier functions'' we mean a set of localized orthonormal…
We develop a robust and efficient method for soliton calculations for nonlinear Schr\"odinger equations. The method is based on the recently developed sparsifying preconditioner combined with Newton's iterative method. The performance of…
We consider the minimization of submodular functions subject to ordering constraints. We show that this optimization problem can be cast as a convex optimization problem on a space of uni-dimensional measures, with ordering constraints…
We derive efficient and reliable goal-oriented error estimations, and devise adaptive mesh procedures for the finite element method that are based on the localization of a posteriori estimates. In our previous work [SIAM J. Sci. Comput.,…
The momentum-space derivatives of Bloch wavefunctions are essential for studying quantum geometry and the equilibrium and response properties of solids. In practical first-principles calculations, these derivatives are obtained via Wannier…
Wavelet decompositions of integral operators have proven their efficiency in reducing computing times for many problems, ranging from the simulation of waves or fluids to the resolution of inverse problems in imaging. Unfortunately,…
Motivated by the recent developments in terahertz spectroscopy using pump-probe setups to study correlated electronic materials, we review the field theoretical formalism to compute finite frequency nonlinear electro-optical responses in…
Nonlinear computation is essential for various information processing tasks. Optical implementations are attractive because passive light propagation can manipulate high-dimensional signals with extreme throughput and parallelism; yet…
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…
This paper describes an inverse analysis method using neural networks on optical spectroscopy, and its application to the quantitative optical constant evaluation. The present method consists of three subprocesses. First, measurable…
This work describes the fully analytical method for calculation of the molecular integrals over Slater-type orbitals with non-integer principal quantum numbers. These integrals are expressed through relativistic molecular auxiliary…
Diffractive optical information processors have demonstrated significant promise in delivering high-speed, parallel, and energy efficient inference for scaling machine learning tasks. Training, however, remains a major computational…
We describe an analytical method for computing the orbital parameters of a planet from the periodogram of a radial velocity signal. The method is very efficient and provides a good approximation of the orbital parameters. The accuracy is…
This paper presents an applied analysis of local and global methods, with a focus on the Horn-Schunck algorithm for optical flow computation. We explore the theoretical and practical aspects of local approaches, such as the Lucas-Kanade…
Nonlinear optical responses are often used as a probe for studying electronic properties of materials. For topological materials, studies so far focused on the photogalvanic electric current, which requires breaking inversion symmetry. In…
Wannier interpolation is a powerful tool for performing Brillouin zone integrals over dense grids of $\mathbf{k}$ points, which are essential to evaluate such quantities as the intrinsic anomalous Hall conductivity or Boltzmann transport…