Computation, Volume 10, Issue 5

Karlheinz Schwarz was born in January 1941 in Vienna (Austria), and he married Christine Schwarz in 1969 [...]

In this work, nonadiabatic exchange-correlation (XC) potentials for time-dependent density-functional theory (TDDFT) for strongly correlated materials are derived in the limits of strong and weak correlations. After summarizing some essentials of the...

We present a mathematical and numerical framework for the simulation of traffic-induced air pollution in Bamako. We consider a deterministic modeling approach where the spatio-temporal dynamics of the concentrations of air pollutants are governed by...

Nowadays, the Oil and Gas (O&G) industry faces significant challenges due to the relentless pressure for rationalization of project expenditure and cost reduction, the demand for greener and renewable energy solutions and the recent outbreak of t...

Machine learning approaches can drastically decrease the computational time for the predictions of spectroscopic properties in materials, while preserving the quality of the computational approaches. We studied the performance of kernel-ridge regress...

In this study, we theoretically investigate the structural, electronic and magnetic properties of the Cu₂OX₂ (X = Cl, Br, I) compounds. Previous studies reported potential spin-driven ferroelectricity in Cu₂OCl₂, originating from a non-collinear magn...

In this work, generalized polynomial chaos (gPC) expansion for land surface model parameter estimation is evaluated. We perform inverse modeling and compute the posterior distribution of the critical hydrological parameters that are subject to great...

Dependence in meta-analytic models can happen due to the same collected data or from the same researchers. The hierarchical Bayesian linear model in a meta-analysis that allows dependence in effect sizes is investigated in this paper. The interested...

The electronic structure of coordination compounds with lanthanide ions is studied by means of density functional theory (DFT) calculations. This work deals with the electronic structure and properties of open-shell systems based on the calculation o...

Despite the progress of therapeutic approaches for treating COVID-19 infection, the interest in developing effective antiviral agents is still high, due to the possibility of the insurgence of viable SARS-CoV-2-resistant strains. Accordingly, in this...

To better understand graphene and its interactions with polycyclic aromatic hydrocarbons (PAHs), density-functional-theory (DFT) computations were used. Adsorption energy is likely to rise with the number of aromatic rings in the adsorbates. The DFT...

This paper aims to develop a method for determining margins of static aperiodic stability for electric power systems equipped with distributed generation plants. To this end, we used generalized equations of limiting modes in a stochastic formulation...

The research refers to the modeling of the meaningful and relatively stable visual-figurative and verbal-sign representation of real problems in medical diagnostics of the human organs and systems. The core results of the research are presented. Here...

A new approach for basis set generation is reported and tested in helium atom and dimer. The basis sets thus computed, named sigma, range from DZ to 5Z and consist of the same composition as Dunning basis sets but with a different treatment of contra...