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The development and first applications of a new periodic energy decomposition analysis (pEDA) scheme for extended systems based on the Kohn-Sham approach to density functional theory are described. The pEDA decomposes the binding energy…
In the perspective of developing smart hybrid materials with customized features, ferrogels and magnetorheological elastomers allow a synergy of elasticity and magnetism. The interplay between elastic and magnetic properties gives rise to a…
We introduce and analyze numerical companion matrix methods for the reconstruction of hypersurfaces with crossings from smooth interpolants given unordered or, without loss of generality, value-sorted data. The problem is motivated by the…
We show that combined permanent and induced electric dipole interactions of polar and polarizable molecules with collinear electric fields lead to a sui generis topology of the corresponding Stark energy surfaces and of other observables -…
Dynamic mode decomposition (DMD) provides a principled approach to extract physically interpretable spatial modes from time-resolved flow field data, along with a linear model for how the amplitudes of these modes evolve in time. Recently,…
A theory of combined interference and interaction effects on the diffusive transport properties of 3D topological insulator surface states is developed. We focus on a slab geometry (characteristic for most experiments) and show that…
We present a model for Desorption Induce by (Multiple) Electronic Transitions (DIET/DIMET) based on potential energy surfaces calculated with the Delta Self-Consistent Field extension of Density Functional Theory. We calculate potential…
Deep learning has advanced efficient chemical process simulations on the surfaces, accelerating high-throughput materials screening and rational design in heterogeneous catalysis, energy storage and conversion, and gas separation. However,…
We investigate the influence of thermally activated internal molecular dynamics on the phase shifts of matter waves inside a molecule interferometer. While de Broglie physics generally describes only the center-of-mass motion of a quantum…
Wide-area dynamic studies are of paramount importance to ensure the stability and reliability of power grids. The rising deployment synchrophasor and other sensing technologies has made data-driven modeling and analysis possible using the…
Equilibrium adsorption of disk-like particles on patterned adhesive surfaces is studied using Monte Carlo simulations. The surface is represented as a two-dimensional plane with circular adhesive domains arranged either regularly or…
Understanding the dynamic adsorption of colloidal particles at fluid interfaces is essential for applications ranging from emulsion stabilization to interfacial assembly of functional materials. Adsorption dynamics is often described…
Through temporal shaping of the excitation signal, the complex-frequency scattering zeros of a lossless structure can be accessed, enabling a storage-release mechanism referred to as coherent virtual absorption. Practical demonstrations of…
Matter-wave interferometry with nanoparticles will enable the development of quantum sensors capable of probing ultraweak fields with unprecedented applications for fundamental physics. The high sensitivity of such devices however makes…
The particles of electrorheological fluids can be modelled as dielectric spheres (DS) immersed in a continuum dielectric. When an external field is applied, polarization charges are induced on the surfaces of the spheres and can be…
Strong field photoemission and electron recollision provide a viable route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal resolution. However, since an {\em ab-initio} treatment of even the…
Dynamic mode decomposition (DMD) has emerged as a popular data-driven modeling approach to identifying spatio-temporal coherent structures in dynamical systems, owing to its strong relation with the Koopman operator. For dynamical systems…
The adsorption of mixtures of poly(diallyldimethylammonium chloride) (PDADMAC) and sodium N-lauroyl-N-methyltaurate (SLMT) at the water / vapor interface has been studied using drop profile tensiometry and neutron reflectometry. This study…
Dynamic Mode Decomposition (DMD) is a powerful data-driven method used to extract spatio-temporal coherent structures that dictate a given dynamical system. The method consists of stacking collected temporal snapshots into a matrix and…
Electrometry near a dielectric surface is performed using Rydberg electromagnetically induced transparency (EIT). The large polarizability of high n-state Rydberg atoms gives this method extreme sensitivity. We show that adsorbates on the…