QMCPACK is an open source quantum Monte Carlo package for ab initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo. QMCPACK uses Slater-Jastrow type trial wavefunctions in conjunction with a sophisticated optimizer capable of optimizing tens of thousands of parameters. The orbital space auxiliary-field quantum Monte Carlo method is also implemented, enabling cross validation between different highly accurate methods. The code is specifically optimized for calculations with large numbers of electrons on the latest high performance computing architectures, including multicore central processing unit and graphical processing unit systems. We detail the program's capabilities, outline its structure, and give examples of its use in current research calculations. The package is available at http://qmcpack.org.
Edible oil adulteration is a main concern for consumers. This paper presents a study on the use of smartphone, coupled with image processing and chemometrics, to quantify adulterant levels in extra virgin olive oil. A sequence of light with varying colours is generated on the phone screen, which is used to illuminate oil samples.Videos are recorded to capture the colour changes on sample surface and are subsequently converted into spectral data for analysis. To evaluate the performance of this video approach, partial least squares regression models constructed from such video data as well as near-infrared, ultraviolet-visible and digital imaging data are compared in the task of quantifying the level of vegetable oil in extra virgin olive oil in the range 5%−50% (v/v).The results show that the video approach (R 2 = 0.98 and RMSE = 0.02) yields comparable performance to baseline spectroscopy techniques and outperforms computer vision system approach. Since the smartphone-based sensor system is low-cost and easy to operate, it has high potential to become a consumer-oriented solution for detecting edible oil adulteration.
Food fraud, the sale of goods that have in some way been mislabelled or tampered with, is an increasing concern, with a number of high profile documented incidents in recent years. These recent incidents and their scope show that there are gaps in the food chain where food authentication methods are not applied or otherwise not sufficient and more accessible detection methods would be beneficial. This paper investigates the utility of affordable and portable visible range spectroscopy hardware with partial least squares discriminant analysis (PLS-DA) when applied to the differentiation of apple types and organic status. This method has the advantage that it is accessible throughout the supply chain, including at the consumer level. Scans were acquired of 132 apples of three types, half of which are organic and the remaining non-organic. The scans were preprocessed with zero correction, normalisation and smoothing. Two tests were used to determine accuracy, the first using 10-fold cross-validation and the second using a test set collected in different ambient conditions. Overall, the system achieved an accuracy of 94% when predicting the type of apple and 66% when predicting the organic status. Additionally, the resulting models were analysed to find the regions of the spectrum that had the most significance. Then, the accuracy when using three-channel information (RGB) is presented and shows the improvement provided by spectroscopic data.
Trace methane detection in the parts per million range is reported using a novel detection scheme based on optical emission spectra from low temperature atmospheric pressure microplasmas. These bright low-cost plasma sources were operated under non-equilibrium conditions, producing spectra with a complex and variable sensitivity to trace levels of added gases. A data-driven machine learning approach based on Partial Least Squares Discriminant Analysis (PLS-DA) was implemented for CH4 concentrations up to 100 ppm in He, to provide binary classification of samples above or below a threshold of 2 ppm. With a low-resolution spectrometer and a custom spectral alignment procedure, a prediction accuracy of 98% was achieved, demonstrating the power of machine learning with otherwise prohibitively complex spectral analysis. This work establishes proof of principle for low cost and high-resolution trace gas detection with the potential for field deployment and autonomous remote monitoring.
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