The attraction density functional theory (DFT) has for electronic structure theory is that it is
easier to do computationally than ab initio, correlated wavefunction methods, due to its …

Density functional theory (DFT) results are mistrusted at times due to the presence of an
unknown exchange correlation functional, with no practical way to guarantee convergence …

Adiabatic connection models (ACMs), which interpolate between the limits of weak and
strong interaction, are powerful tools to build accurate exchange–correlation functionals. If …

Hermitian linearized coupled-cluster methods have several advantages over more
conventional coupled-cluster methods including facile analytical gradients for searching a …

An accurate set of benchmark rotational g tensors and magnetizabilities are calculated using
coupled-cluster singles-doubles (CCSD) theory and coupled-cluster single-doubles …

We have studied the correlation potentials produced by various adiabatic connection
models (ACMs) for several atoms and molecules. The results have been compared to …

The formal and computational attraction of effective one-particle theories like Hartree–Fock
and density functional theory raise the question of how far such approaches can be taken to …

We have performed a systematic and broad study of the performance of the ab initio OEP2-
sc functional for spin-polarized systems, including the computation of ionization potentials …

In many cases, density-functional theory (DFT) with current standard approximate
functionals offers a relatively accurate and computationally cheap description of the short …

Some of the exact conditions provided by the correlated orbital theory are employed to
propose new non-empirical parameterizations for exchange-correlation functionals from …