期刊
COMPUTER PHYSICS COMMUNICATIONS
卷 147, 期 1-2, 页码 71-76出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0010-4655(02)00206-0
关键词
density functional theory; augmented plane wave method; electronic structure; WIEN2k
In studies of the electronic structure of solids, the augmented plane wave (APW) method is the basis for the solution of the Kohn-Sham equations of density functional theory (DFT). The different versions and developing steps are discussed in terms of linearization, full potential, local orbitals, mixed basis sets, relativistic effects and computational aspects, as employed in the WIEN2k code. (C) 2002 Elsevier Science B.V. All rights reserved.
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