The density functional code deMon2k employs a fitted density throughout (Auxiliary Density Functional Theory), which offers a great speed advantage without sacrificing necessary accuracy. Powerful Quantum Mechanical/Molecular Mechanical (QM/MM) approaches are reviewed. Following an overview of the basic features of deMon2k that make it efficient while retaining accuracy, three QM/MM implementat...

Most problems in frequentist statistics involve optimization of a function such as a likelihood or a sum of squares. EM algorithms are among the most effective algorithms for maximum likelihood estimation because they consistently drive the likelihood uphill by maximizing a simple surrogate function for the loglikelihood. Iterative optimization of a surrogate function as exemplified by an EM al...

Multiple myeloma (MM) is characterized by a clonal proliferation of malignant plasma cells in the bone marrow which secrete monoclonal immunoglobulins (paraproteins) into the serum. Clinical characteristics are lytic bone lesions, impairment of normal hematopoiesis and kidney function. It is accepted that all MM cases are preceded by an asymptomatic expansion of clonal plasma cells designated m...

AzTEC is a mm-wavelength bolometric camera utilizing 144 silicon nitride micromesh detectors. Here, we describe the AzTEC instrument architecture and its use as an astronomical instrument. We report on several performance metrics measured during a three-month observing campaign at the James Clerk Maxwell Telescope and conclude with our plans for AzTEC as a facility instrument on the Large Milli...

Variable selection is fundamental to high-dimensional statistical modeling. Many variable selection techniques may be implemented by maximum penalized likelihood using various penalty functions. Optimizing the penalized likelihood function is often challenging because it may be nondifferentiable and/or nonconcave. This article proposes a new class of algorithms for finding a maximizer of the pe...

Nanoporous metal prepared by the corrosion of an alloy can take the form of monolithic, millimeter-sized bodies containing approximately 1015 nanoscale ligaments per cubic millimeter. Applications have been suggested, for instance in catalysis, sensing and actuation. Although the process of dealloying has seen many studies, the underlying processes remain to be clarified in more detail. Here we...

Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations have become a popular tool for investigating chemical reactions in condensed phases. In QM/MM methods, the region of the system in which the chemical process takes place is treated at an appropriate level of quantum chemistry theory, while the remainder is described by a molecular mechanics force field. Within this approach, chemi...