Molecular binding energies from partition density functional theory

Embedded density functional theory for covalently bonded and strongly interacting subsystems

(2011) Jason D. Goodpaster 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

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

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

Toward a physical understanding of electron-sharing two-center bonds. II. Pseudo-potential based analysis of diatomic molecules

(2010) T. Bitter et al.   THEORETICAL CHEMISTRY ACCOUNTS

Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies

(2009) Qin Wu et al.   JOURNAL OF CHEMICAL PHYSICS

Density Functional Partition Theory with Fractional Occupations

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

Physical Understanding through Variational Reasoning: Electron Sharing and Covalent Bonding†

(2009) Klaus Ruedenberg et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Fractional spins and static correlation error in density functional theory

(2008) Aron J. Cohen et al.   JOURNAL OF CHEMICAL PHYSICS

An inversion technique for the calculation of embedding potentials

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