相关论文: Simulating optical linear absorption for mesoscale…

We present a size-invariant (i.e., $N^0$) scaling algorithm for simulating fluorescence spectroscopy in large molecular aggregates. We combine the dyadic adaptive hierarchy of pure states (DadHOPS) equation-of-motion with an operator…

The simulation of spectroscopic observables for molecular aggregates with strong and structured coupling of electronic excitation to vibrational degrees of freedom is an important but challenging task. The hierarchy of pure states (HOPS)…

The photoexcitation dynamics of molecular materials on the 10-100 nm length scale depend on complex interactions between the electronic and vibrational degrees of freedom, rendering exact calculations difficult or intractable. The adaptive…

We describe a fast parallel iterative method for computing molecular absorption spectra within TDDFT linear response and using the LCAO method. We use a local basis of "dominant products" to parametrize the space of orbital products that…

To avoid ineffective collisions between the equilibrium states, the hybrid method with deviational particles (HDP) has been proposed to integrate the Vlasov-Poisson-Landau system, while leaving a new issue in sampling deviational particles…

A new method for calculating optical absorption spectra within linear-scaling density-functional theory (LS-DFT) is presented, incorporating a scheme for optimizing a set of localized orbitals to accurately represent unoccupied Kohn-Sham…

When calculating the optical absorption spectra of molecular crystals from first principles, the influence of the crystalline environment on the excitations is of significant importance. For such systems, however, methods to describe the…

In this paper, we introduce a novel, adapted approach for computing gas adsorption properties in porous materials. We analyze the Dubinin-Polanyi's adsorption model and investigate various frameworks to estimate its required essential…

The linear absorption spectrum of J and H molecular aggregates is studied using the time-dependent Dirac-Frenkel variational principle (TDVP) with the multi-Davydov D2 (mD2) trial wavefunction (Ansatz). Both the electronic and vibrational…

Diffusion Posterior Sampling (DPS) provides a principled Bayesian approach to inverse problems by sampling from $p(x_0 \mid y)$. While posterior sampling is valuable for capturing uncertainty and multi-modality, many classical and practical…

This paper considers the robust phase retrieval, which can be cast as a nonsmooth and nonconvex composite optimization problem. We propose two first-order algorithms with adaptive step sizes: the subgradient algorithm (AdaSubGrad) and the…

In photoacoustic imaging, ultrasound waves generated by a temperature rise after illumination of light absorbing structures are measured on the sample surface. These measurements are then used to reconstruct the optical absorption. We…

An optical absorption spectrum constitutes one of the most fundamental material characteristics, with relevant applications ranging from material identification to energy harvesting and optoelectronics. However, the database of both…

Determining the adsorption isotherms is an issue of significant importance in preparative chromatography. A modern technique for estimating adsorption isotherms is to solve an inverse problem so that the simulated batch separation coincides…

Two-dimensional mass spectrometry (2D MS) is a method for tandem mass spectrometry that enables the correlation between precursor and fragment ions without the need for ion isolation. On a Fourier transform ion cyclotron resonance mass…

The lensless endoscope is a promising device designed to image tissues in vivo at the cellular scale. The traditional acquisition setup consists in raster scanning during which the focused light beam from the optical fiber illuminates…

This paper proposes a hierarchical adaptive sampling scheme for passivity characterization of large-scale linear lumped macromodels. Here, large-scale is intended both in terms of dynamic order and especially number of input/output ports.…

We derive a hierarchy of stochastic evolution equations for pure states (quantum trajectories) to efficiently solve open quantum system dynamics with non-Markovian structured environments. From this hierarchy of pure states (HOPS) the exact…

In this paper we present ADOP, a novel point-based, differentiable neural rendering pipeline. Like other neural renderers, our system takes as input calibrated camera images and a proxy geometry of the scene, in our case a point cloud. To…

In this paper, we present a novel reconstruction method for diffuse optical spectroscopic imaging with a commonly used tissue model of optical absorption and scattering. It is based on linearization and group sparsity, which allows…