Density functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFTMD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD approaches plays a pivotal role in...

The modelling and estimation of sales prices based on economical conditions are important for housing sector especially in developing countries. Analysts are focused on the subject to analyze price movements and estimate the future trend of the sales prices for housing sector. In this study, we tried to generate a robust and efficient model related to the subject. Firstly, we investigated economic variables affecting housing sales...

We extend our linear-scaling approach for the calculation of Hartree–Fock exchange energy using localized in situ optimized orbitals [Dziedzic et al., J. Chem. Phys. 139, 214103 (2013)] to leverage massive parallelism. Our approach has been implemented in the ONETEP (Order-N Electronic Total Energy Package) density functional theory framework, which employs a basis of non-orthogonal generalized Wannier functions (NGWFs) to achieve...

The article presents the results of simulation studies of four methods of estimating time delay for random signals using cross-correlation with the Hilbert Transform. Selected models of mutually delayed stochastic signals were used in the simulations, corresponding to the signals obtained from scintillation detectors in radioisotope measurements of liquid-gas two-phase flow. Standard deviations of the values of the individual functions...

This article presents the application of the radioisotope absorption method in the study of two-phase water–air flow in a horizontal pipe. The measurement principle and the test stand are briefly described. The main part of the article presents the signal analysis methods applied to data obtained from scintillation detectors. Because these signals are mostly stochastic waveforms, they were analyzed statistically using the cross-correlation...