pseudopotensial

Pseudopotential is a concept used in quantum mechanics and computational chemistry to simplify the calculation of the electronic structure of atoms, molecules, and solids. It is based on the observation that the behavior of valence electrons is largely determined by the interaction with the atomic nucleus and the core electrons. The pseudopotential replaces the complex interaction between the nucleus and core electrons with a simpler, effective potential that acts only on the valence electrons.

This simplification significantly reduces the computational cost of electronic structure calculations. Instead of solving the Schrödinger equation for all electrons in a system, one only needs to solve it for the valence electrons interacting with the pseudopotential. This is particularly beneficial for systems containing heavy atoms, where the core electrons are numerous and their interactions are complex.

Pseudopotentials can be constructed in various ways, but they generally aim to reproduce the scattering properties of the true atomic potential for valence electrons. They are typically designed to be weak and smooth, which allows for the use of smaller basis sets in computational methods. Different types of pseudopotentials exist, such as norm-conserving pseudopotentials and ultrasoft pseudopotentials, each with its own advantages and limitations. The use of pseudopotentials is widespread in fields like density functional theory and plane-wave calculations.