Efficient sampling of atomic configurational spaces.

We describe a method to explore the configurational phase space of chemical systems. It is based on the nested sampling algorithm recently proposed by Skilling (AIP Conf. Proc. 2004, 395; J. Bayesian Anal. 2006, 1, 833) and allows us to explore the entire potential energy surface (PES) efficiently in an unbiased way. The algorithm has two parameters which directly control the trade-off between the resolution with which the space is explored and the computational cost. We demonstrate the use of nested sampling on Lennard-Jones (LJ) clusters. Nested sampling provides a straightforward approximation for the partition function; thus, evaluating expectation values of arbitrary smooth operators at arbitrary temperatures becomes a simple postprocessing step. Access to absolute free energies allows us to determine the temperature-density phase diagram for LJ cluster stability. Even for relatively small clusters, the efficiency gain over parallel tempering in calculating the heat capacity is an order of magnitude or more. Furthermore, by analyzing the topology of the resulting samples, we are able to visualize the PES in a new and illuminating way. We identify a discretely valued order parameter with basins and suprabasins of the PES, allowing a straightforward and unambiguous definition of macroscopic states of an atomistic system and the evaluation of the associated free energies.

Polychromatic liquid crystal laser arrays towards display applications.

Band-edge liquid crystal lasers are of interest for a number of applications including laser projection displays. Herein, we demonstrate simultaneous red-green-blue lasing from a single liquid crystal sample by creating a two-dimensional laser array fabricated from dye-doped chiral nematic liquid crystals. By forming a pitch gradient across the cell, and optically pumping the sample using a lenslet array, a polychromatic laser array can be observed consisting simultaneously of red-green-blue colors. Specifically, the two-dimensional polychromatic array could be used to produce a laser-based display, with low speckle and wide color gamut, whereby no complex fabrication procedure is required to generate the individual 'pixels'.