This article provides a brief overview of the quantum chemical auxiliary density functional
theory program deMon2k. A basic introduction into its key computational features is given …

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 …

This paper summarizes developments in the NWChem computational chemistry suite since
the last major release (NWChem 7.0. 0). Specifically, we focus on functionality, along with …

Chemical reaction calculations were carried out using the long-range correction (LC)
scheme, which improves long-range exchange effects in density functional theory (DFT)[J …

A MinMax self-consistent-field (SCF) approach is derived in the framework of auxiliary
density functional theory. It is shown that the SCF convergence can be guided by the fitting …

Constrained density functional theory (cDFT) is a powerful tool to investigate the dynamics of
the electrons accompanying various physical–chemical processes. In this article we present …

An adaptive numerical integration scheme for efficient evaluation of the exchange-
correlation term using localized basis functions and atom-centered grids is presented. The …

Stable luminescent silver clusters in nanosized EMT zeolite suspension were prepared and
directly observed with high-resolution transmission electron microscopy (HRTEM). The …

With the idea of proposing solid state systems that have a high storage capacity of molecular
hydrogen, a density functional theory study of magnesium oxide (MgO) n clusters (n= 1–10) …

The working equations for the calculation of analytic second energy derivatives in the
framework of auxiliary density functional theory (ADFT) are presented. The needed …