相关论文: Simulating X-ray absorption spectra with linear-re…
Thick, Charge Coupled Devices (CCDs) have recently been explored for applied physics, such as nuclear explosion monitoring, and dark matter detection purposes. When run in fully-depleted mode, these devices are sensitive detectors for…
Photo-active systems are characterized by their capacity of absorbing light energy and transforming it. Usually, more than one chromophore is involved in the light absorption and excitation transport processes in complex systems.…
For the calculation of core-excited states probed through X-ray absorption spectroscopy, the core-valence separation (CVS) scheme has become a vital tool. This approach allows to target such states with high specificity, albeit introducing…
Dataset condensation (DC) methods aim to learn a smaller synthesized dataset with informative data records to accelerate the training of machine learning models. Current distribution matching (DM) based DC methods learn a synthesized…
A number of iterative and perturbative approximations to the full equation-of-motion coupled cluster method with single, double, and triple excitations (EOM-CCSDT) are evaluated in the context of calculating the K-edge core-excitation and…
We report a new theoretical method for X-ray absorption spectroscopy (XAS) in condensed matter which is based on the multi-channel multiple scattering theory of Natoli et al. and the eigen-channel R-matrix method. While the highly flexible…
Accurate and efficient wave-optics simulation of partially coherent light transport systems is critical for the design of advanced optical systems, ranging from computational lithography to diffraction-limited storage rings (DLSR). However,…
We present the expansion to the expectation value coupled cluster theory (XCC) to the wavefunctions that include the inter electronic distances $r_{12}$ explicitly. We have extended our algebraic manipulation code \paldus to deal with the…
Understanding the structure of the heart at the microscopic scale of cardiomyocytes and their aggregates provides new insights into the mechanisms of heart disease and enables the investigation of effective therapeutics. Diffusion Tensor…
We present a new supervised image classification method applicable to a broad class of image deformation models. The method makes use of the previously described Radon Cumulative Distribution Transform (R-CDT) for image data, whose…
We calculate the optical properties of a series of passivated non-stoichiometric CdSe clusters using two first-principles approaches: time-dependent density functional theory within the local density approximation, and by solving the…
While providing a highly accurate framework for simulating laser-induced many-electron dynamics in atom and molecules, including linear and nonlinear steady-state and transient absorption spectra, time-dependent coupled-cluster theory does…
In this paper, a Line based Compressive Sensing (LCS) scheme is discussed and proposed for low power visual applications, in which image acquisition is performed in a line-by-line manner at the encoder side using same measurement operator.…
We devise a theory of x-ray absorption by symmetric-top molecules which are aligned by an intense optical laser. Initially, the density matrix of the system is composed of the electronic ground state of the molecules and a thermal ensemble…
We present a video compressive sensing framework, termed kt-CSLDS, to accelerate the image acquisition process of dynamic magnetic resonance imaging (MRI). We are inspired by a state-of-the-art model for video compressive sensing that…
We present an unsupervised data processing workflow that is specifically designed to obtain a fast conformational clustering of long molecular dynamics simulation trajectories. In this approach we combine two dimensionality reduction…
Simulating liquid water to an accuracy that matches its wealth of available experimental data requires both precise electronic structure methods and reliable sampling of nuclear (quantum) motion. This is challenging because applying the…
Calculation of the coherent nonlinear response of a system is essential to correctly interpret results from advanced techniques such as two-dimensional coherent spectroscopy (2DCS). Usually, even for the simplest systems, such calculations…
Charge Transfer (CT) has enjoyed continuous interest due to increasing experimental control over molecular structure leading to applications in, for example, photovoltaics and hydrogen production. In this paper, we investigate the effect of…
We present the development and implementation of the relativistic coupled cluster linear response theory (CC-LR) which allows the determination of molecular properties arising from time-dependent or time-independent electric, magnetic, or…