Electronic structure calculations of high Tc materials
Journal
Molecular Simulation
Journal Volume
4
Journal Issue
1-3
Pages
153-164
Date Issued
1989
Author(s)
Abstract
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.
SDGs
Type
journal article