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Statistical learning methods show great promise in providing an accurate prediction of materials and molecular properties, while minimizing the need for computationally demanding electronic structure calculations. The accuracy and…
The reactivity of silicates in an aqueous solution is relevant to various chemistries ranging from silicate minerals in geology, to the C-S-H phase in cement, nanoporous zeolite catalysts, or highly porous precipitated silica. While…
Ensuring solid-state lithium batteries perform well across a wide temperature range is crucial for their practical use. Molecular dynamics (MD) simulations can provide valuable insights into the temperature dependence of the battery…
Light provides a powerful means of controlling physical behavior of materials but is rarely used to power and guide active matter systems. We demonstrate optical control of liquid crystalline topological solitons dubbed "skyrmions", which…
An interatomic potential (termed EAM-21) has been developed with the embedded atomic method (EAM) for CrFeMnNi quaternary HEAs. This potential is based on a previously developed potential for CrFeNi ternary alloys. The parameters to develop…
Lithium (Li) is a prototypical simple metal at ambient conditions, but exhibits remarkable changes in structural and electronic properties under compression. There has been intense debate about the structure of dense Li, and recent…
Over the last few years lattice techniques have been used to investigate candidate theories of new physics beyond the Standard Model. This review gives a survey of results from these studies. Most of these investigations have been of…
A particle-water discrete element based approach to describe water movement in partially saturated granular media is presented and tested. Water potential is governed by both capillary bridges, dominant at low saturations, and the pressure…
A machine learning technique is proposed for quantifying uncertainty in power system dynamics with spatiotemporally correlated stochastic forcing. We learn one-dimensional linear partial differential equations for the probability density…
We study charmonium properties below and above $T_c$ up to 1.8$T_c$, on quenched anisotropic lattices. Information of the spectral functions is extracted using the maximum entropy method and the constrained curve fitting. We also calculate…
Recently it has been discovered that lanthanum, yttrium, and other metal hydride films show dramatic changes in the optical properties at the metal-insulator transition. Such changes on a high energy scale suggest the electronic structure…
The thermodynamic properties of nuclei are studied in a mean field model using a Skryme interaction. Properties of two component systems are investigated over the complete range of proton fraction from a system of pure neutrons to a system…
Recently, the hydrogen adsorption and diffusion on the CeO2 (111) surface have been a vividly discussed topic because of its outstanding catalytic activity and selectivity in hydrogenation reactions. However, for the strongly reduced CeO2…
Accurate models of alkali and halide ions in aqueous solution are necessary for computer simulations of a broad variety of systems. Previous efforts to develop ion force fields have generally focused on reproducing experimental measurements…
Material properties depend sensitively on the atomic arrangements and atomic bonding, but these are notoriously difficult to measure in nanosized atomic clusters due to the small size of the objects and the challenge of obtaining bulk…
The interpretation of experiments on reactive semiconductor surfaces requires statistically significant sampling of molecular dynamics, but conventional ab initio methods are limited due to prohibitive computational costs. Machine-learning…
Machine learning (ML) enables the development of interatomic potentials that promise the accuracy of first principles methods while retaining the low cost and parallel efficiency of empirical potentials. While ML potentials traditionally…
In this work we have analyzed the adsorption-desorption kinetics in the framework of the lattice gas model. We have shown that the coefficients representing the transition probabilities must be carefully chosen even when they fulfill the…
The control of the stoichiometry of Li$_{1+x}$Zn$_{2-y}$Mo$_3$O$_8$ was achieved by the solid-state-reaction. We found that the best sample that has the chemical composition Li$_{0.95(4)}$Zn$_{1.92(8)}$Mo$_3$O$_8$ was obtained from the…
We investigate the coarsening dynamics in the two-dimensional Hamiltonian XY model on a square lattice, beginning with a random state with a specified potential energy and zero kinetic energy. Coarsening of the system proceeds via an…