相关论文: CrysFieldExplorer: a software for rapid optimizati…

The successful realization of the EIC scientific program requires the design and construction of high-performance particle detectors. Recent developments in the field of scientific computing and increased availability of high performance…

Determining the structure of a protein has been a decades-long open question. A protein's three-dimensional structure often poses nontrivial computation costs, when classical simulation algorithms are utilized. Advances in the transformer…

We propose the Linearly Adaptive Cross Entropy Loss function. This is a novel measure derived from the information theory. In comparison to the standard cross entropy loss function, the proposed one has an additional term that depends on…

The discovery and understanding of new quantum phases has time and again transformed both fundamental physics and technology, yet progress often relies on slow, intuition-based theoretical considerations or experimental serendipity. Here,…

The study of polycrystalline materials requires theoretical and computational techniques enabling multiscale investigations. The amplitude expansion of the phase field crystal model (APFC) allows for describing crystal lattice properties on…

We present scope (Simulated CCD Observations for Photometric Experimentation), a Python package to create a forward model of telescope detectors and simulate stellar targets with motion relative to the CCD. The primary application of this…

Many analyses in high-energy physics rely on selection thresholds (cuts) applied to detector, particle, or event properties. Initial cut values can often be guessed from physical intuition, but cut optimization, especially for multiple…

Motivated by applications to single-particle cryo-electron microscopy (cryo-EM), we study several problems of function estimation in a high noise regime, where samples are observed after random rotation and possible linear projection of the…

We recently found that the electromagnetic scattering problem can be very fast in an approach expressing the fields in terms of orthonormal basis functions. In this paper we apply computational conformal geometry with the conformal energy…

Self-consistent field theory (SCFT) is one of the most widely-used framework in studying the equilibrium phase behaviors of inhomogenous polymers. For liquid crystalline polymeric systems, the main numerical challenges of solving SCFT…

We present and discuss the development of an unconditionally stable algorithm used to solve the evolution equations of the Phase Field Crystal (PFC) model. This algorithm allows for an arbitrarily large algorithmic time step. As the basis…

Calculated energy levels from recent \emph{ab initio} studies of the electronic structure of SrCl$_{2}$:Yb$^{2+}$ and CsCaBr$_{3}$:Yb$^{2+}$ are fitted with a semi-empirical "crystal-field" Hamiltonian, which acts within the model space…

Cryo-electron microscopy is a revolutionary technique that can provide 3D density maps at near-atomic resolution. However, map validation is still an open issue in the field. Despite several efforts from the community, it is possible to…

Exploiting Chemical Short-Range Order (CSRO) is a promising avenue for manipulating the properties of alloys. However, existing modeling frameworks are not sufficient to predict CSRO in multicomponent alloys (>3 components) in an efficient…

We present a method of calculating crystal field coefficients of rare-earth/transition-metal (RE-TM) magnets within density-functional theory (DFT). The principal idea of the method is to calculate the crystal field potential of the yttrium…

We demonstrate and explicate Bayesian methods for fitting the parameters that encode the impact of short-distance physics on observables in effective field theories (EFTs). We use Bayes' theorem together with the principle of maximum…

Electrochemical Impedance Spectroscopy (EIS) and Equivalent Circuit Models (ECMs) are widely used to characterize the impedance and estimate parameters of electrochemical systems such as batteries. We use a generic ECM with ten parameters…

According to the modern paradigms of software engineering, standard tasks are best accomplished by reusable open source libraries. We describe OpenOrbitalOptimizer: a reusable open source C++ library for the iterative solution of coupled…

Scanning transmission electron microscopy (STEM) is now the primary tool for exploring functional materials on the atomic level. Often, features of interest are highly localized in specific regions in the material, such as ferroelectric…

This contribution examines the capabilities of the Python ecosystem to solve nonlinear energy minimization problems, with a particular focus on transitioning from traditional MATLAB methods to Python's advanced computational tools, such as…