%0 Journal Article %1 CMS.6.15 %A Kresse, G. %A Furthmüller, J. %D 1996 %J Comput. Mater. Sci. %K Vasp %N 1 %P 15 - 50 %R 10.1016/0927-0256(96)00008-0 %T Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set %U http://www.sciencedirect.com/science/article/pii/0927025696000080 %V 6 %X 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{CMS.6.15, 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.}, added-at = {2012-07-31T17:45:39.000+0200}, author = {Kresse, G. and Furthmüller, J.}, biburl = {https://www.bibsonomy.org/bibtex/2fc8ac4d87b7ad5a8419569226b93df52/chengguang}, description = {ScienceDirect.com - Computational Materials Science - Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set}, doi = {10.1016/0927-0256(96)00008-0}, groups = {public}, interhash = {3baed8ecc98f65e43db29eb9aa01597a}, intrahash = {6a1495abbe17fa18c99080a2ec71273d}, issn = {0927-0256}, journal = {Comput. Mater. Sci.}, keywords = {Vasp}, number = 1, pages = {15 - 50}, timestamp = {2012-07-31T17:47:43.000+0200}, title = {Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set}, url = {http://www.sciencedirect.com/science/article/pii/0927025696000080}, username = {chengguang}, volume = 6, year = 1996 }