@article{PhysRevB.54.11169,
  title = {Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set},
  author = {Kresse, G. and Furthm\"uller, J.},
  journal = {Phys. Rev. B},
  volume = {54},
  issue = {16},
  pages = {11169--11186},
  numpages = {0},
  year = {1996},
  month = {Oct},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.54.11169},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.54.11169}
}
@article{KRESSE199615,
title = {Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set},
journal = {Computational Materials Science},
volume = {6},
number = {1},
pages = {15-50},
year = {1996},
issn = {0927-0256},
doi = {https://doi.org/10.1016/0927-0256(96)00008-0},
url = {https://www.sciencedirect.com/science/article/pii/0927025696000080},
author = {G. Kresse and J. Furthmüller},
abstract = {We present a detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set. We will discuss: (a) partial occupancies within the framework of the linear tetrahedron method and the finite temperature density-functional theory, (b) iterative methods for the diagonalization of the Kohn-Sham Hamiltonian and a discussion of an efficient iterative method based on the ideas of Pulay's residual minimization, which is close to an order Natoms2 scaling even for relatively large systems, (c) efficient Broyden-like and Pulay-like mixing methods for the charge density including a new special ‘preconditioning’ optimized for a plane-wave basis set, (d) conjugate gradient methods for minimizing the electronic free energy with respect to all degrees of freedom simultaneously. We have implemented these algorithms within a powerful package called VAMP (Vienna ab-initio molecular-dynamics package). The program and the techniques have been used successfully for a large number of different systems (liquid and amorphous semiconductors, liquid simple and transition metals, metallic and semi-conducting surfaces, phonons in simple metals, transition metals and semiconductors) and turned out to be very reliable.}
}
@article{PhysRevB.59.1758,
  title = {From ultrasoft pseudopotentials to the projector augmented-wave method},
  author = {Kresse, G. and Joubert, D.},
  journal = {Phys. Rev. B},
  volume = {59},
  issue = {3},
  pages = {1758--1775},
  numpages = {0},
  year = {1999},
  month = {Jan},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.59.1758},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.59.1758}
}