Related papers: Accelerating Optical Absorption Spectra and Excito…
We present a scheme to express a bath correlation function (BCF) corresponding to a given spectral density (SD) as a sum of damped harmonic oscillations. Such a representation is needed, for example, in many open quantum system approaches.…
This paper addresses the challenge of reconstructing a 3D power spectrum map from sparse, scattered, and incomplete spectrum measurements. It proposes an integrated approach combining interpolation and block-term tensor decomposition (BTD).…
The recently developed interpolative separable density fitting (ISDF) decomposition is a powerful way for compressing the redundant information in the set of orbital pairs, and has been used to accelerate quantum chemistry calculations in a…
Interferometric scattering microscopy (iSCAT) can image the dynamics of nanometer-scale systems. The typical approach to analyzing interferometric images involves intensive processing, which discards data and limits the precision of…
The computationally-efficient solution of fully non-linear microwave inverse scattering problems (ISPs) is addressed. An innovative System-by-Design (SbD) based method is proposed to enable, for the first time to the best of the authors…
Here we report the optical and x-ray absorption (XAS) spectra of the wide-band-gap oxide MgO using density functional theory (DFT) and many-body perturbation theory (MBPT). Our comprehensive study of the electronic structure shows that…
In this paper, a novel method is proposed, and employed to design a single diffractive optical element (DOE) for implementing spectrum-splitting and beam-concentration (SSBC) functions simultaneously. We develop an optimization algorithm,…
We present ab initio absorption spectra of six three-dimensional semiconductors and insulators calculated using Gaussian-based periodic equation-of-motion coupled-cluster theory with single and double excitations (EOM-CCSD). The spectra are…
A major obstacle for computing optical spectra of solids is the lack of reliable approximations for capturing excitonic effects within time-dependent density-functional theory. We show that the trustful prediction of strongly bound…
We present a comprehensive first-principles investigation of the structural, electronic, optical, and thermodynamic properties of BeX compounds (X = S, Se, Te) under hydrostatic pressures ranging from 0 to 10 GPa. Calculations were…
The cesium copper halides CsCu$_2$X$_3$ (X=Cl, Br and I) are a class of all-inorganic perovskites with interesting and potentially useful optical properties, characterized by distinct excitonic features. We present a computational study of…
Despite major advances in oncology, many chemotherapeutic agents still cause severe side effects that reduce quality of life, motivating new approaches for early detection and targeted elimination of cancer cells. Luminescent transition…
During the last two decades density functional based linear response approaches have become the de facto standard for the calculation of optical properties of small and medium-sized molecules. At the heart of these methods is the solution…
Cyclometalled Ir(III) compounds are the preferred choice as organic emitters in Organic Light Emitting Diodes. In practice, the presence of the transition metals surrounded by carefully designed ligands allows the fine tuning of the…
The X-ray absorption (XA) spectra of aqueous ammonia and ammonium are computed using a combination of coupled cluster singles and doubles (CCSD) with different quantum mechanical and molecular mechanical embedding schemes. Specifically, we…
Time-dependent density functional theory (TDDFT) has been applied to the calculation of absorption spectra for two-dimensional atomic layer materials. We reveal that the character of the first bright exciton state of bi-layer hexagonal…
We derive unconditionally stable and convergent variable-step BDF2 scheme for solving the MBE model with slope selection. The discrete orthogonal convolution kernels of the variable-step BDF2 method is commonly utilized recently for solving…
Single-file diffusion is a paradigm for strongly correlated classical stochastic many-body dynamics and has widespread applications in soft condensed matter and biophysics. However, exact results for {single-file} systems are sparse and…
In this paper, we present an error estimate of a second-order linearized finite element (FE) method for the 2D Navier-Stokes equations with variable density. In order to get error estimates, we first introduce an equivalent form of the…
We investigate various approximations to the correlation energy of a H$_2$ molecule in the dissociation limit, where the ground state is poorly described by a single Slater determinant. The correlation energies are derived from the density…