Fitted interatomic potentials are widely used in atomistic simulations thanks to their ability to compute the energy and forces on atoms quickly. However, the simulation results crucially depend on the quality of the potential being used. Force matching is a method aimed at constructing reliable and transferable interatomic potentials by matching the forces computed by the potential as closely as possible, with those obtained from first principles calculations.

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.

We investigated the properties of thermally evaporated Ag-Cu films for application as flexible and semi-transparent electrodes for semi-transparent flexible thin film heaters (TFHs) and heat shielding films (HSFs). The effects of Ag-Cu thickness on the electrical, optical, morphological, and mechanical properties of the Ag-Cu films were investigated in detail. Based on figure of merit values calculated from the sheet resistance and optical transmittance, we optimized the thickness of the Ag-Cu alloy film.

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.

Long-term studies of Caenorhabditis elegans larval development traditionally require tedious manual observations because larvae must move to develop, and existing immobilization techniques either perturb development or are unsuited for young larvae. Here, we present a simple microfluidic device to simultaneously follow development of ten C. elegans larvae at high spatiotemporal resolution from hatching to adulthood (∼3 days).

The replisome is a multiprotein molecular machinery responsible for the replication of DNA. It is composed of several specialized proteins each with dedicated enzymatic activities, and in particular, helicase unwinds double-stranded DNA and DNA polymerase catalyzes the synthesis of DNA. Understanding how a replisome functions in the process of DNA replication requires methods to dissect the mechanisms of individual proteins and of multiproteins acting in concert.

Terahertz (THz) spectroscopy based on femtosecond laser techniques1-12 has emerged as a powerful probe of charge transport and carrier dynamics. The technique makes use of ultrashort pulses of propagating electromagnetic radiation to measure conductivity in the THz spectral regime.

We model the one-dimensional (1D) to three-dimensional (3D) crossover in a cylindrically trapped Fermi gas with attractive interactions and spin imbalance. We calculate the mean-field phase diagram and study the relative stability of exotic superfluid phases as a function of interaction strength and temperature. For weak interactions and low density, we find 1D-like behavior, which repeats as a function of the chemical potential as new channels open. For strong interactions, mixing of single-particle levels gives 3D-like behavior at all densities.