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.
Description
ScienceDirect.com - Computational Materials Science - Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
%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
}