Multiscale quantum/atomistic coupling using constrained density functional theory

Quantum mechanical embedding theory based on a unique embedding potential

(2011) Chen Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Highly optimized embedded-atom-method potentials for fourteen fcc metals

(2011) H. W. Sheng et al.   PHYSICAL REVIEW B

Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds

(2010) Samuel Fux et al.   JOURNAL OF CHEMICAL PHYSICS

Exact nonadditive kinetic potentials for embedded density functional theory

(2010) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2010) Xu Zhang et al.   PHYSICAL REVIEW B

Coupling quantum and continuum scales to predict crack tip dislocation nucleation

(2010) A.K. Nair et al.   SCRIPTA MATERIALIA

Non-periodic finite-element formulation of Kohn–Sham density functional theory

(2009) Phanish Suryanarayana et al.   JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS

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

An inversion technique for the calculation of embedding potentials

(2008) O. Roncero et al.   JOURNAL OF CHEMICAL PHYSICS

Transferable local pseudopotentials for magnesium, aluminum and silicon

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

Quantum simulation of materials at micron scales and beyond

(2008) Qing Peng et al.   PHYSICAL REVIEW B

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

(2008) Xu Zhang et al.   PHYSICAL REVIEW B

Advances in Correlated Electronic Structure Methods for Solids, Surfaces, and Nanostructures

(2007) Patrick Huang et al.   Annual Review of Physical Chemistry