Could you please advise on the appropriate functional to use in DFT when studying the properties of a mixture of four metalloid ions in solution, and how should I proceed with the calculations?.
Although am not an expert for DFT, I think you have better chances for a helpful answer if you get a bit more specific. What effect do you want to study in solution and what elements? This will determine the theoretical approach.
André Fielicke thank you your answer, the study investigate the selectively of adsorption metalloid ion's using différents systèmes namly : single, binary and thernary. DFT will used to study if the presence of ion's in different system will change their characteristic.
Dear, Aghilas Brahmi
You can used Quantum espresso simulation software. Quantum espresso (QE) is an open-source software suite for performing materials simulations based on Density Functional Theory (DFT) using a plane-wave basis set and pseudopotentials. It is widely used in computational physics, chemistry, and materials science.
Using quantum espresso, you can optimized structural analysis, electrical, electronic, thermoelectrical, optical, and dielectric properties. Also, you can calculated vibrational and thermodynamic properties.
Types of materials that you can simulation using quantum espresso: Metals, Semiconductors, Insulators, 2D Materials, Bulk Crystals, Molecules, Defected Systems, Liquid Systems.