Related papers: Two-dimensional electronic spectroscopy from first…
Spectroscopic mapping refers to the massive recording of spectra whilst varying an additional degree of freedom, such as: magnetic field, location, temperature, or charge carrier concentration. As this involves two serial tasks,…
The full-wave simulation of complex electromagnetic surfaces such as reflectarrays and metasurfaces is a challenging problem. In this paper, we present a macromodeling approach to efficiently simulate complex electromagnetic surfaces…
An accurate and efficient numerical simulation approach to electromagnetic wave scattering from two-dimensional, randomly rough, penetrable surfaces is presented. The use of the M\"uller equations and an impedance boundary condition for a…
This paper presents reconstructions of homogeneous targets from the 2D and 3D Fresnel databases by one-step imaging methods based on the computation of topological derivative and topological energy fields. The electromagnetic inverse…
We present a set of efficient techniques in first-principles electronic-structure calculations utilizing the real-space finite-difference method. These techniques greatly reduce the overhead for performing integrals that involve…
The efficient simulation of quantum systems is a primary motivating factor for developing controllable quantum machines. For addressing systems with underlying bosonic structure, it is advantageous to utilize a naturally bosonic platform.…
We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the…
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…
We have developed an efficient computational scheme utilizing the real-space finite-difference formalism and the projector augmented-wave (PAW) method to perform precise first-principles electronic-structure simulations based on the density…
The possibility of using time-resolved vibronic spectroscopy for spectral analysis of mixtures of chemical compounds with similar optical properties, when traditional methods are inefficient, is demonstrated by using the method of computer…
In this paper, we develop a Bernstein dual-Petrov-Galerkin method for the numerical simulation of a two-dimensional fractional diffusion equation. A spectral discretization is applied by introducing suitable combinations of dual Bernstein…
The recent rapid increase in demand for data processing has resulted in the need for novel machine learning concepts and hardware. Physical reservoir computing and an extreme learning machine are novel computing paradigms based on physical…
Perturbation theory of large-scale structures of the Universe at next-to-leading order and next-to-next-to-leading order provides us with predictions of cosmological statistics at sub-percent level in the mildly non-linear regime. Its use…
Based on our earlier works [Phys. Rev. B 75, 195127 (2007) & J. Chem. Phys. 128, 234703 (2008)], we propose a formally exact and numerically convenient approach to simulate time-dependent quantum transport from first-principles. The…
Spectral methods have emerged as a simple yet surprisingly effective approach for extracting information from massive, noisy and incomplete data. In a nutshell, spectral methods refer to a collection of algorithms built upon the eigenvalues…
Advancements in theoretical and algorithmic approaches, workflow engines, and an ever-increasing computational power have enabled a novel paradigm for materials discovery through first-principles high-throughput simulations. A major…
An attempt is made to bypass spectral analysis and fit internal coordinates of radicals directly to experimental liquid- and solid-state electron spin resonance (ESR) spectra. We take advantage of the recently introduced large-scale spin…
Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these…
Accurately simulating molecular vibronic spectra remains computationally challenging due to the exponential scaling of required calculations. Here, we show that employing the linear coupling model within the gaussian boson sampling…
Adsorbed atoms and molecules play an important role in controlling and tuning the functional properties of two-dimensional (2D) materials. Understanding and predicting this process from theory is challenging because of the need to capture…