Abstract
To combine the simplicity and effciency of atomic-sphere approximation (ASA) based electronic structure calculations and the accuracy of full potential techniques, we have developed a full charge-density (FCD) method. In this method the charge density is obtained from the output of self-consistent linear muffin-tin orbitals (LMTO) ASA calculations, the Coulomb energy is calculated exactly from the complete, nonspherically symmetric charge density defined within nonoverlapping, space-filling Wigner-Seitz cells, and the exchange-correlation energy is evaluated by means of the local density approximation or the generalized gradient approximation applied to the complete charge-density. The kinetic energy is obtained as the ASA kinetic energy corrected for the nonspherically symmetric charge-density by a gradient expansion. The integration over the Wigner-Seitz cell is carried out by means of the shape truncation function technique, which is also discussed in detail. The FCD technique retains most of the simplicity and computational effciency of the LMTO-ASA method, while several tests for bulk metals and surfaces show that the accuracy of the method is similar to that of full potential methods.
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Kollár, J., Vitos, L., Skriver, H. (1999). From ASA Towards the Full Potential. In: Dreyssé, H. (eds) Electronic Structure and Physical Properies of Solids. Lecture Notes in Physics, vol 535. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-46437-9_2
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DOI: https://doi.org/10.1007/3-540-46437-9_2
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