On the accuracy of the wavefunctions calculated by LAPW method |
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| Authors: | Krasovskii E E Nemoshkalenko V V Antonov V N |
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| Institution: | (1) Institute of Metal Physics, Academy of Sciences of Ukraine, Vernadskogo 36, 252142 Kiev, Ukraine;(2) Present address: Max-Planck Institut für Festkörperforschung, W-7000 Stuttgart 80, Germany |
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| Abstract: | The accuracy and the convergence properties of LAPW wavefunctions are studied using Be metal as an example. We show that radial part of thes-component of wavefunction inside the muffin-tin sphere differs substantially from the exact solution to the radial Schrodinger equation. We find that LAPW method underestimates the energy expectation value in the interstitial region. The inaccuracy of the well-converged wavefunctions occasionally produces significant errors in momentum matrix elements. |
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| Keywords: | 71 25 Tn |
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