All-electron ab-initio molecular dynamics†
Abstract
We present an all-electron implementation of the Gaussian and augmented plane wave density functional method (GAPW method), which allows ab-initio density functional calculations for periodic and non-periodic
systems. The GAPW method uses a Gaussian basis set to expand the Kohn–Sham orbitals, whereas an augmented
plane wave basis set is introduced as an auxiliary basis set to expand the electronic charge density. The results of the all-electron calculations for a representative set of small molecules are reported to demonstrate the accuracy and reliability of the GAPW method. Furthermore, its performance is shown for some larger systems, including calculations on unbranched