Pseudopotentialen

Pseudopotentialen are simplified representations of the interaction between valence electrons and atomic cores used in computational modeling of materials and molecules. The concept, introduced in the 1980s to reduce the computational cost of quantum mechanical calculations, replaces the explicit treatment of core electrons and the nuclear potential with an effective potential that reproduces the scattering properties of valence electrons. This allows large systems to be studied with methods such as density functional theory (DFT) while maintaining accuracy for properties of interest.

There are several families of pseudopotential constructions. Norm-conserving pseudopotentials preserve the integral of the valence wavefunction over a core region and are suitable for systems where high accuracy is needed. Ultrasoft pseudopotentials, developed by Vanderbilt, relax the norm‑conservation constraint to reduce the number of plane waves required, making them efficient for transition metal calculations. Projector augmented‑wave (PAW) potentials combine the benefits of pseudopotential and all‑electron methods, offering a flexible framework for high‑precision total‑energy calculations. In practice, the choice of pseudopotential depends on the element, the desired accuracy, and the computational resources available.

Pseudopotentialen facilitate exploration of electronic structure, thermal conductivity, magnetic properties, and other phenomena in condensed matter physics, chemistry, and materials science. By streamlining the treatment of core electrons, they have become a foundational tool for ab initio simulations of complex systems.