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Multisite local orbitals, which are formed from linear combinations ofpseudo-atomic orbitals from a target atom and its neighbor atoms, have beenintroduced in the large-scale density functional theory calculation codeCONQUEST. Multisite local orbitals correspond to local molecular orbitals sothat the number of required local orbitals can be minimal. The multisitesupport functions are determined by using the localized filter diagonalization(LFD) method [Phys. Rev. B 2009, 80, 205104]. Two new methods, the doublecutoff method and the smoothing method, are introduced to the LFD method toimprove efficiency and stability. The Hamiltonian and overlap matrices withmultisite local orbitals are constructed by efficient sparse-matrixmultiplications in CONQUEST. The investigation of the calculated energetic andgeometrical properties and band structures of bulk Si, Al and DNA systemsdemonstrate the accuracy and the computational efficiency of the presentmethod. The representability of both occupied and unoccupied band structureswith the present method has been also confirmed.

Efficient Calculations with Multisite Local Orbitals in the large-scale DFT Code CONQUEST