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• W2057181841 abstract "A means of correcting total energy pseudopotential calculations performed using a fixed cut-off energy for the plane waves in the basis set is presented. The use of a finite set of special k-points in such a calculation will introduce errors in the total energies which decrease only slowly with increasing cut-off energy. In particular, total energy differences are not accurate unless the cut-off energy used is sufficiently large that the total energies are themselves converged. This would not be the case if a truly constant cut-off energy could be used. Unfortunately this can only be achieved by using an infinite k-point set. We have derived a correction which will explicitly eliminate these errors to give total energies which can correspond to a strictly constant cut-off energy. In this way, total energy differences and hence many physical properties can be accurately calculated using cut-off energies significantly lower than otherwise possible, with substantial savings in computational time. Total energy pseudopotential calculations can be used to determine a wide variety of physical properties of materials. Calculations are performed on periodic supercells thereby allowing the electronic wavefunctions to be expanded in terms of a discrete set of plane waves at each of an infinite set of k-points in the Brillouin zone. This in turn allows the application of the following two approximations. Firstly, a small number of carefully chosen k-points can be used to accurately represent the wavefunction at all k- points (Chadi and Cohen 1973, Monkhorst and Pack 1976), and secondly, by truncating the basis set the wavefunctions at each k-point can be expanded in terms of a finite basis set. In principle by increasing the number of k-points and the size of the basis set it is possible to achieve absolute energy convergence. However, even in the case of very small systems, this proves to be extremely computationally expensive. In order to perform calculations on larger, more complex systems it is necessary to be able to use smaller plane wave basis sets at each k-point without reducing the accuracy of the calculation. It is known that differences in the total energies of systems of the same size can be accurately calculated for numbers of plane waves and of k-points very much smaller than those required to ensure convergence of the absolute energies provided that identical basis sets are used for each calculation (Cheng et a1 1988). However, when computing energy differences between systems of varying size it is impossible to use identical plane wave basis sets unless an infinite number of k-points are used in the calculation. We must choose instead either to use a constant number of plane waves in" @default.
• W2057181841 created "2016-06-24" @default.
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• W2057181841 date "1990-05-14" @default.
• W2057181841 modified "2023-10-16" @default.
• W2057181841 title "Finite basis set corrections to total energy pseudopotential calculations" @default.
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• W2057181841 doi "https://doi.org/10.1088/0953-8984/2/19/007" @default.
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