Self-consistent embedding quantum mechanics/molecular mechanics method with applications to metals

Calculation of fast pipe diffusion along a dislocation stacking fault ribbon

(2010) Xu Zhang et al.   PHYSICAL REVIEW B

Nonlocal orbital-free kinetic energy density functional for semiconductors

(2010) Chen Huang et al.   PHYSICAL REVIEW B

Orbital-free density functional theory: Linear scaling methods for kinetic potentials, and applications to solid Al and Si

(2009) Jeng-Da Chai et al.   CHEMICAL PHYSICS LETTERS

Hybrid atomistic simulation methods for materials systems

(2009) N Bernstein et al.   REPORTS ON PROGRESS IN PHYSICS

Hybrid ab initio Kohn-Sham density functional theory/frozen-density orbital-free density functional theory simulation method suitable for biological systems

(2008) Miroslav Hodak et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic structure analysis of self-consistent embedding theory for quantum/molecular mechanics simulations

(2008) Xu Zhang et al.   PHYSICAL REVIEW B

Prediction of Dislocation Cores in Aluminum from Density Functional Theory

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