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CiteWeb id: 19960000022

CiteWeb score: 10023

DOI: 10.1016/0927-0256(96)00008-0

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 N&m 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.

The publication "Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set" is placed in the Top 1000 of the best publications in CiteWeb. Also in the category Chemistry it is included to the Top 100. Additionally, the publicaiton "Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set" is placed in the Top 100 among other scientific works published in 1996.
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