Orbital-free density functional theory simulations of dislocations in aluminum

Accurate simulations of metals at the mesoscale: Explicit treatment of 1 million atoms with quantum mechanics

(2009) Linda Hung et al.   CHEMICAL PHYSICS LETTERS

Introducing PROFESS: A new program for orbital-free density functional theory calculations

(2008) Gregory S. Ho et al.   COMPUTER PHYSICS COMMUNICATIONS

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

De Novo Ultrascale Atomistic Simulations On High-End Parallel Supercomputers

(2008) Aiichiro Nakano et al.   INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS

Metascalable molecular dynamics simulation of nano-mechano-chemistry

(2008) F Shimojo et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Transferable local pseudopotentials for magnesium, aluminum and silicon

(2008) Chen Huang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2008) Fuyuki Shimojo et al.   PHYSICAL REVIEW B

Analytic form for a nonlocal kinetic energy functional with a density-dependent kernel for orbital-free density functional theory under periodic and Dirichlet boundary conditions

(2008) Gregory S. Ho et al.   PHYSICAL REVIEW B

Prediction of Dislocation Cores in Aluminum from Density Functional Theory

(2008) C. Woodward et al.   PHYSICAL REVIEW LETTERS