Fragment occupations in partition density functional theory

Potential-functional embedding theory for molecules and materials

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

Molecular binding energies from partition density functional theory

(2011) Jonathan Nafziger et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum mechanical embedding theory based on a unique embedding potential

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

Exploiting hierarchical parallelisms for molecular dynamics simulation on multicore clusters

(2011) Liu Peng et al.   JOURNAL OF SUPERCOMPUTING

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

Transferability of Atomic Properties in Molecular Partitioning: A Comparison

(2010) Yu Zhang et al.   Journal of Chemical Theory and Computation

Partition density-functional theory

(2010) Peter Elliott et al.   PHYSICAL REVIEW A

Density Functional Partition Theory with Fractional Occupations

(2009) Peter Elliott et al.   Journal of Chemical Theory and Computation

Charge Transfer in Partition Theory†

(2009) Morrel H. Cohen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

An inversion technique for the calculation of embedding potentials

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

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE