Efficient low-order scaling method for large-scale electronic structure calculations with localized basis functions

Full-Potential Screened Korringa-Kohn-Rostoker Method and Its Applications

(2010) Masako Ogura et al.   Journal of Computational and Theoretical Nanoscience

Calculations for millions of atoms with density functional theory: linear scaling shows its potential

(2010) D R Bowler et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Multidomain decomposition approach to large-scale electronic structure calculations

(2010) K. Varga   PHYSICAL REVIEW B

A hybrid method for the parallel computation of Green’s functions

(2009) Dan Erik Petersen et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Large-scale first principles and tight-binding density functional theory calculations on hydrogen-passivated silicon nanorods

(2009) Nicholas Zonias et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Nature of proton dynamics in a polymer electrolyte membrane, nafion: a first-principles molecular dynamics study

(2009) Yoong-Kee Choe et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP

(2008) N.D.M. Hine et al.   COMPUTER PHYSICS COMMUNICATIONS

Daubechies wavelets as a basis set for density functional pseudopotential calculations

(2008) Luigi Genovese et al.   JOURNAL OF CHEMICAL PHYSICS

Computing entries of the inverse of a sparse matrix using the FIND algorithm

(2008) S. Li et al.   JOURNAL OF COMPUTATIONAL PHYSICS

The Energetics of Hut-Cluster Self-Assembly in Ge/Si(001) from Linear-Scaling DFT Calculations

(2008) Tsuyoshi Miyazaki et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

Electronic and optical properties of polyicosahedral Si nanostructures: A first-principles study

(2008) Kengo Nishio et al.   PHYSICAL REVIEW B

Large-scale density-functional calculations on silicon divacancies

(2008) Jun-ichi Iwata et al.   PHYSICAL REVIEW B

Formation of silicon-fullerene-linked nanowires inside carbon nanotubes: A molecular-dynamics and first-principles study

(2008) Kengo Nishio et al.   PHYSICAL REVIEW B

Divide-and-conquer density functional theory on hierarchical real-space grids: Parallel implementation and applications

(2008) Fuyuki Shimojo et al.   PHYSICAL REVIEW B