A primary goal of collective population behavior studies is to determine the rules governing crowd distributions in order to predict future behaviors in new environments. Current top-down modeling approaches describe, instead of predict, specific emergent behaviors, whereas bottom-up approaches must postulate, instead of directly determine, rules for individual behaviors. Here, we employ classical density functional theory (DFT) to quantify, directly from observations of local crowd density, the rules that predict mass behaviors under new circumstances.

As the need for the development of "beyond lithium" ion battery technologies continues unabated, lithium sulfur batteries have attracted widespread attention due to their very high theoretical energy density of 2600 W h kg-1. However, despite much effort, the detailed reaction mechanism remains poorly understood. In this study, we have combined operando X-ray diffraction and X-ray microscopy along with X-ray tomography, to visualize the evolution of both the morphology and crystal structure of the materials during the entire battery cycling (discharging/charging) process.

Secondary batteries based on earth-abundant sodium metal anodes are desirable for both stationary and portable electrical energy storage. Room-temperature sodium metal batteries are impractical today because morphological instability during recharge drives rough, dendritic electrodeposition. Chemical instability of liquid electrolytes also leads to premature cell failure as a result of parasitic reactions with the anode.

As a high-kappa superconductor with a coherence length of 7 nm, the superconductor Nb3Sn is highly susceptible to material features at the sub-micron scale. For niobium surfaces coated with a thin layer of Nb3Sn using the vapour diffusion method, the polycrystalline nature of the film grown lends to the possibility that performance-degrading nonuniformities may develop. In particular, regions of insufficiently thick coating and tin-depletion have been seen to occur in sample coupons.

First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons in the portion of the system treated quantum mechanically changes continuously, with a balancing charge appearing in the continuum electrolyte. A grand-canonical ensemble of electrons at a chemical potential set by the electrode potential is therefore the ideal description of such systems that directly mimics the experimental condition.

Implicit electron-density solvation models offer a computationally efficient solution to the problem of calculating thermodynamic quantities of solvated systems from first-principles quantum mechanics. However, despite much recent interest in such models, to date the applicability of such models in the plane-wave context to non-aqueous solvents has been limited because the determination of the model parameters requires fitting to a large database of experimental solvation energies for each new solvent considered.

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate predictions of new classes of materials and properties, and for connecting to nano- and mesoscale properties using coarse-grained theories. JDFTx is a fully-featured open-source electronic DFT software designed specifically to facilitate rapid development of new theories, models and algorithms.

A major goal of energy research is to use visible light to cleave water directly, without an applied voltage, into hydrogen and oxygen. Although SrTiO3 requires ultraviolet light, after four decades, it is still the "gold standard" for the photo-catalytic splitting of water. It is chemically robust and can carry out both hydrogen and oxygen evolution reactions without an applied bias.

The microscopic dielectric response is a key quantity for electronic materials such as organic semiconductors. Calculations of this response for molecular crystals are currently either expensive or rely on extreme simplifications such as multipole expansions which lack microscopic detail. We present an alternate approach using a microscopic analogue of the Clausius-Mossotti equation, which constructs the dielectric response of a crystal from an eigenvalue decomposition of the dielectric response of individual molecules.

Continuum solvation models enable electronic structure calculations of systems in liquid environments, but because of the large number of empirical parameters, they are limited to the class of systems in their fit set (typically organic molecules). Here, we derive a solvation model with no empirical parameters for the dielectric response by taking the linear response limit of a classical density functional for molecular liquids.