NLDFTbased

NLDFTbased refers to computational approaches and methods that are rooted in Non-Local Density Functional Theory (NLDFT). NLDFT is an extension of traditional Density Functional Theory (DFT), a quantum mechanical modeling framework used to investigate the electronic structure of many-body systems, particularly atoms, molecules, and solids. Unlike local or semi-local approximations within DFT, NLDFT incorporates non-local interactions, allowing for a more accurate representation of electron correlation and exchange effects over extended regions.

NLDFT-based models are frequently employed in the study of porous materials, such as metal-organic frameworks, zeolites, and nanoporous carbons. They are valuable in simulating adsorption isotherms, pore size distributions, and fluid behavior within confined spaces. By accounting for non-local interactions, NLDFT provides improved predictions of thermodynamic and structural properties of confined fluids, especially at the nanoscale.

These methods are particularly useful in fields like materials science, chemical engineering, and environmental science. They enable scientists to understand adsorption phenomena, optimize material designs for gas storage or separation, and evaluate performance characteristics. Implementing NLDFT-based algorithms involves complex numerical calculations, often integrated into specialized simulation software.

Overall, NLDFT-based approaches represent a significant advancement in accurately modeling systems with intricate interfacial and confinement interactions, bridging the gap between theoretical predictions and experimental observations. Research continues to expand the scope and efficiency of NLDFT applications, making it a critical tool for exploring nanostructured materials and their interactions with various substances.