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Interfacial polarization-charge accumulation at the heterointerface-is a well-established tool in semiconductors, but its influence in metals remains unexplored. Here, we demonstrate that interfacial polarization can robustly modulate…
Disclinations in a 2D sheet create regions of Gaussian curvature whose inversion produces a reconfigurable surface with many distinct metastable shapes, as shown by molecular dynamics of a disclinated graphene monolayer. This material has a…
An improved Iterative Physical Optics (IPO) image approximation method has been presented to dramatically increase the accuracy of the approximation and extend its applicability to PEC surfaces with smaller radii or larger curvatures.…
Iron oxides play an increasingly prominent role in heterogeneous catalysis, hydrogen production, spintronics and drug delivery. The surface or material interface can be performance limiting in these applications, so it is vital to determine…
Possible crystalline modifications of chemical compounds at low temperatures correspond to local minima of the energy landscape. Determining these minima via simulated annealing is one method for the prediction of crystal structures, where…
Determination of atomic structures is a key challenge in the fields of computational physics and materials science, as a large variety of mechanical, chemical, electronic, and optical properties depend sensitively on structure. Here, we…
Aerosol scattering influences the retrieval of the column-averaged dry-air mole fraction of CO2 (XCO2) from the Orbiting Carbon Observatory-2 (OCO-2). This is especially true for surfaces with reflectance close to a critical value where…
Compared to the widely investigated crystalline polymorphs of gallium oxide (Ga2O3), knowledge about its amorphous state is still limited. With the help of a machine-learning interatomic potential, we conducted large-scale atomistic…
In this paper, we propose a model and algorithm for sparse representing Gaussian molecular surface. The original Gaussian molecular surface is approximated by a relatively small number of radial basis functions (RBFs) with rotational…
Electron beam induced deposition with tungsten hexacarbonyl W(CO)6 as precursors leads to granular deposits with varying compositions of tungsten, carbon and oxygen. Depending on the deposition conditions, the deposits are insulating or…
We report an experimental and theoretical analysis of the sqrt(3)x sqrt(3)-R30 and 2x2 reconstructions on the NiO (111) surface combining transmission electron microscopy, x-ray photoelectron spectroscopy, and reasonably accurate density…
We present a specially designed evolutionary algorithm for the prediction of surface reconstructions. This new technique allows one to automatically explore all the low-energy configurations with variable surface atoms and variable surface…
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…
Open cell foams have diverse industrial applications e.g. heat exchangers, structured reactors, filtration due to their unique properties such as high porosity and high specific surface area. In order to theoretically determine the…
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…
Gaussian Processes (GPs) are highly expressive, probabilistic models. A major limitation is their computational complexity. Naively, exact GP inference requires $\mathcal{O}(N^3)$ computations with $N$ denoting the number of modeled points.…
Using the properties of the local Boltzmann weights of integrable interaction-round-a-face (IRF or face) models we express local operators in terms of generalized transfer matrices. This allows for the derivation of discrete functional…
While traditional trial-and-error methods for designing amorphous alloys are costly and inefficient, machine learning approaches based solely on composition lack critical atomic structural information. Machine learning interatomic…
Electronic materials exhibiting phase transitions between metastable states (e.g., metal-insulator transition materials with abrupt electrical resistivity transformations) are challenging to decode. For these materials, conventional machine…
By considering Voronoi tessellations of the configurations of a fluid, we propose two new conserved fields, which provide structural information not fully accounted for by the usual 2-point density field fluctuations (structure factor). One…