Angular-Momentum-Dependent Orbital-Free Density Functional Theory

Toward an orbital-free density functional theory of transition metals based on an electron density decomposition

(2012) Chen Huang et al.   PHYSICAL REVIEW B

Density-decomposed orbital-free density functional theory for covalently bonded molecules and materials

(2012) Junchao Xia et al.   PHYSICAL REVIEW B

Orbital-Free DFT Simulations of Elastic Response and Tensile Yielding of Ultrathin [111] Al Nanowires

(2011) Linda Hung et al.   Journal of Physical Chemistry C

Quantum mechanical study of solid solution effects on dislocation nucleation during nanoindentation

(2010) Qing Peng et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Properties of constraint-based single-point approximate kinetic energy functionals

(2010) V. V. Karasiev et al.   PHYSICAL REVIEW B

Nonlocal orbital-free kinetic energy density functional for semiconductors

(2010) Chen Huang et al.   PHYSICAL REVIEW B

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

(2009) Linda Hung et al.   CHEMICAL PHYSICS LETTERS

ABINIT: First-principles approach to material and nanosystem properties

(2009) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

Transferable local pseudopotentials for magnesium, aluminum and silicon

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