In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

MRCC is a package of ab initio and density functional quantum chemistry programs for
accurate electronic structure calculations. The suite has efficient implementations of both low …

In the present work, we describe a more accurate and efficient variant of the chain-of-
spheres algorithm (COSX) for exchange matrix computations. Higher accuracy for the …

deMon2k is a readily available program specialized in Density Functional Theory (DFT)
simulations within the framework of Auxiliary DFT. This article is intended as a tutorial-review …

We derive a low-scaling G 0 W 0 algorithm for molecules using pair atomic density fitting
(PADF) and an imaginary time representation of the Green's function and describe its …

We propose to construct electron correlation methods that are scalable in both molecule size
and aggregated parallel computational power, in the sense that the total elapsed time of a …

An integral-direct, iteration-free, linear-scaling, local second-order Møller–Plesset (MP2)
approach is presented, which is also useful for spin-scaled MP2 calculations as well as for …

Calculations using modern linear-scaling electron-correlation methods are often much faster
than the necessary reference Hartree–Fock (HF) calculations. We report a newly …

The calculation of density-based basis-set correction (DBBSC), which remedies the basis-
set incompleteness (BSI) error of the correlation energy, is combined with local …

Cryptochromes and photolyases are flavoproteins that undergo cascades of electron/hole
transfers after excitation of the flavin cofactor. It was recently discovered that animal (6–4) …