Communication: Density functional theory embedding with the orthogonality constrained basis set expansion procedure

Quantum Embedding Theories

(2016) Qiming Sun et al.   ACCOUNTS OF CHEMICAL RESEARCH

Multicomponent density functional theory embedding formulation

(2016) Tanner Culpitt et al.   JOURNAL OF CHEMICAL PHYSICS

Exact density functional and wave function embedding schemes based on orbital localization

(2016) Bence Hégely et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Dissociation of Chemical Bonds Using DFT-in-DFT Embedding Theory with External Orbital Orthogonality

(2016) Patrick K. Tamukong et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set

(2015) Simon J. Bennie et al.   JOURNAL OF CHEMICAL PHYSICS

Embedded Mean-Field Theory

(2015) Mark E. Fornace et al.   Journal of Chemical Theory and Computation

Density Differences in Embedding Theory with External Orbital Orthogonality

(2014) Patrick K. Tamukong et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes

(2012) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

A Simple, Exact Density-Functional-Theory Embedding Scheme

(2012) Frederick R. Manby et al.   Journal of Chemical Theory and Computation

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

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

Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory

(2009) Andreas W. Götz et al.   Journal of Chemical Theory and Computation

An inversion technique for the calculation of embedding potentials

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