Related papers: Application of the Mixed Time-averaging Semiclassi…
In this study, we explore the potential of machine learning for modeling molecular electronic spectral intensities as a continuous function in a given wavelength range. Since presently available chemical space datasets provide excitation…
Spectroscopy is an indispensable tool in understanding the structures and dynamics of molecular systems. However computational modelling of spectroscopy is challenging due to the exponential scaling of computational complexity with system…
Coupled wave equations are popular tool for investigating longitudinal dynamical effects in semiconductor lasers, for example, sensitivity to delayed optical feedback. We study a model that consists of a hyperbolic linear system of partial…
The modified Poisson-Boltzmann theory of the restricted primitive model double layer is revisited and recast in a fresh, slightly broader perspective. Derivation of relevant equations follow the techniques utilized in the earlier MPB4 and…
We describe improvements to the quasicentroid molecular dynamics (QCMD) path-integral method, which was developed recently for computing the infrared spectra of condensed-phase systems. The main development is an improved estimator for the…
The mixed spectral element method (MSEM) is applied to solve the waveguide problem with Bloch periodic boundary condition (BPBC). Based on the BPBC for the original Helmholtz equation and the periodic boundary condition (PBC) for the…
Biological multimodal large language models (MLLMs) have emerged as powerful foundation models for scientific discovery. However, existing models are specialized to a single modality, limiting their ability to solve inherently cross-modal…
We develop error estimates for the semi-discrete conservative spectral method for the approximation of the elastic and inelastic space homogeneous Boltzmann equation introduced by the authors in \cite{GT09}. In addition we study the long…
Simulations of colloidal suspensions consisting of mesoscopic particles and smaller species such as ions or depletants are computationally challenging as different length and time scales are involved. Here, we introduce a machine learning…
This work studies the semiclassical methods in multi-dimensional quantum systems bounded by finite potentials. By replacing the Maslov index by the scattering phase, the modified transfer operator method gives rather accurate corrections to…
A method for analytic continuation of imaginary-time correlation functions (here obtained in quantum Monte Carlo simulations) to real-frequency spectral functions is proposed. Stochastically sampling a spectrum parametrized by a large…
Influenced mixed moving average fields are a versatile modeling class for spatio-temporal data. However, their predictive distribution is not generally known. Under this modeling assumption, we define a novel spatio-temporal embedding and a…
The relation between the dynamical properties of a coupled quasiparticle-oscillator system in the mixed quantum-classical and fully quantized descriptions is investigated. The system is considered to serve as a model system for applying a…
We obtain an initial value representation for the quantum Loschmidt echo from the semiclassical theory of Wigner function evolution, together with classical first-order perturbation theory. In the limit of small actions, the amplitude of…
We propose a new computational method of the Loschmidt amplitude in a generic spin system on the basis of the complex semiclassical analysis on the spin-coherent state path integral. We demonstrate how the dynamical transitions emerge in…
A new method to calculate the spectrum using cascaded open systems and master equations is presented. The method uses two state analyzer atoms which are coupled to the system of interest, whose spectrum of radiation is read from the…
Energy spectroscopy is a powerful tool with diverse applications across various disciplines. The advent of programmable digital quantum simulators opens new possibilities for conducting spectroscopy on various models using a single device.…
This article introduces a novel and computationally fast model to study the association between covariates and power spectra of replicated time series. A random covariate-dependent Cram\'{e}r spectral representation and a semiparametric…
Methods to efficiently determine the relative stability of polymorphs of organic crystals are highly desired in crystal structure predictions (CSPs). Current methodologies include use of static lattice phonons, quasi-harmonic approximation…
Two-phase composites with non-overlapping inclusions randomly embedded in matrix are investigated. A straight forward approach is applied to estimate the effective properties of random 2D composites. First, deterministic boundary value…