Quantum Monte Carlo for minimum energy structures

We present an efficient method to find minimum energy structures using energy estimates from accurate quantum Monte Carlo calculations. This method involves a stochastic process formed from the stochastic energy estimates from Monte Carlo that can be averaged to find precise structural minima while using inexpensive calculations with moderate statistical uncertainty. We demonstrate the applicability of the algorithm by minimizing the energy of the H2O-OH- complex and showing that the structural minima from quantum Monte Carlo calculations affect the qualitative behavior of the potential energy surface substantially.Comment: 7 pages, 4 figure

Advanced infrared laser modulator development

A parametric study was conducted to develop an electrooptic waveguide modulator for generating continuous tunable sideband power from an infrared CO2 laser. Parameters included were the waveguide configurations, microstrip dimensions device impedance, and effective dielectric constants. An optimum infrared laser modulator was established and was fabricated. This modulator represents the state-of-the-art integrated optical device, which has a three-dimensional topology to accommodate three lambda/4 step transformers for microwave impedance matching at both the input and output terminals. A flat frequency response of the device over 20 HGz or = 3 dB) was achieved. Maximum single sideband to carrier power greater than 1.2% for 20 W microwave input power at optical carrier wavelength of 10.6 microns was obtained

Analysis of photon-atom entanglement generated by Faraday rotation in a cavity

Faraday rotation based on AC Stark shifts is a mechanism that can entangle the polarization variables of photons and atoms. We analyze the structure of such entanglement by using the Schmidt decomposition method. The time-dependence of entanglement entropy and the effective Schmidt number are derived for Gaussian amplitudes. In particular we show how the entanglement is controlled by the initial fluctuations of atoms and photons.Comment: 6 pages, 3 figure

Transition metal oxides using quantum Monte Carlo

The transition metal-oxygen bond appears prominently throughout chemistry and solid-state physics. Many materials, from biomolecules to ferroelectrics to the components of supernova remnants contain this bond in some form. Many of these materials' properties strongly depend on fine details of the TM-O bond and intricate correlation effects, which make accurate calculations of their properties very challenging. We present quantum Monte Carlo, an explicitly correlated class of methods, to improve the accuracy of electronic structure calculations over more traditional methods like density functional theory. We find that unlike s-p type bonding, the amount of hybridization of the d-p bond in TM-O materials is strongly dependant on electronic correlation.Comment: 20 pages, 4 figures, to appear as a topical review in J. Physics: Condensed Matte

True and False Foodplants of \u3ci\u3eCallosamia Promethea\u3c/i\u3e (Lepidoptera: Saturniidae) in Southern Michigan

A survey in 1980 of the associations of over 400 cocoons of Callosamia promethea Drury in vegetation along and adjacent to southern Michigan roadsides gave evidence for seven species of true larval foodplants (not including two others known in the area from other studies) and 17 species of false foodplants, the latter determined by the (1) rarity of their association with cocoons, (2) only one or two cocoons per plant, and (3) their proximity to a well known true foodplant. Three species, sassafras, black cherry, and buttonbush, are evidently the most important true foodplants in this area. Comparisons are made of the foodplants in terms of past literature, geography, and taxonomic relationships

The effect of elevated temperature exposure on the fracture toughness of solid wood and structural wood composites

This is the author's peer-reviewed final manuscript, as accepted by the publisher. The published article is copyrighted by Springer and can be found at: http://www.springer.com/life+sciences/forestry/journal/226.Fracture toughness of wood and wood composites has traditionally been characterized by a stress intensity factor, an initiation strain energy release rate (G[subscript init]) or a total energy to fracture (G[subscript f]). These parameters provide incomplete fracture characterization for these materials because the toughness changes as the crack propagates. Thus for materials such as wood, oriented strand board (OSB), plywood and laminated veneer lumber (LVL), it is essential to characterize the fracture properties during crack propagation by measuring a full crack resistant or R curve. This study used energy methods during crack propagation to measure full R curves and then compared the fracture properties of wood and various wood-based composites such as, OSB, LVL and plywood. The effect of exposure to elevated temperature on fracture properties of these materials was also studied. The steady state energy release rate (G[subscript SS]) of wood was lower than that of wood composites such as LVL, plywood and OSB. The resin in wood composites provides them with a higher fracture toughness compared to solid lumber. Depending upon the internal structure of the material the mode of failure also varied. With exposure to elevated temperatures, G[subscript SS] for all materials decreased while the failure mode remained the same. The scatter associated with conventional bond strength tests, such as internal bond (IB) and bond classification tests, renders any statistical comparison using those tests difficult. In contrast, fracture tests with R curve analysis may provide an improved tool for characterization of bond quality in wood composites

S-wave quantum entanglement in a harmonic trap

We analyze the quantum entanglement between two interacting atoms trapped in a spherical harmonic potential. At ultra-cold temperature, ground state entanglement is generated by the dominated s-wave interaction. Based on a regularized pseudo-potential Hamiltonian, we examine the quantum entanglement by performing the Schmidt decomposition of low-energy eigenfunctions. We indicate how the atoms are paired and quantify the entanglement as a function of a modified s-wave scattering length inside the trap.Comment: 10 pages, 5 figures, to be apear in PR