Abstract We outline the computational methods used to perform accurate and reliable LMTO-ASA (Linear Muffin-Tin Orbitals in the Atomic Sphere Approximation) calculations within the LDA (Local Density Approximation) or LSD (Local Spin Density). In particular we discuss the evaluation of Brillouin zone integrals, reconstruction of the electronic charge densities, evaluation of the total energy and convergence of the self-consistent-field cycles. We also elaborate on how the LMTO-ASA code makes use of the vector and parallel aspects of the new computer architectures. Finally, we present results of antiferromagnetic calculations for La2CuO4, La2NiO4 and Y Ba2Cu3O6.
Full-potential (FP) linearized muffin-tin orbital (LMTO) calculations within the local density approximation are used to determine the conduction and valence-band effective mass...
Self-consistent calculations are presented for the electronic structure of $3d$, $4d$, and some $\mathrm{sp}$ impurities in Cu. The calculations are based on density-functional ...
The electronic structures of ${\mathrm{NiSi}}_{2}$/Si(111) A- and B-type interfaces are calculated within the local density approximation (LDA) using large supercells and the LM...
Generalized gradient approximations (GGA’s) seek to improve upon the accuracy of the local-spin-density (LSD) approximation in electronic-structure calculations. Perdew and Wang...
The optimized effective-potential (OEP) method is applied to a self-interaction-corrected local-spin-density (SIC-LSD) energy functional. The local potential which results has t...
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