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 …

Ionizing rays cause damage to genomes, proteins, and signaling pathways that normally
regulate cell activity, with harmful consequences such as accelerated aging, tumors, and …

We summarize in this article the recent progress made in our laboratories in the
development of numerical approaches dedicated to investigating ultrafast physicochemical …

Multicomponent Density Functional Theory (MDFT) is a promising methodology to
incorporate nuclear quantum effects, such as zero-point energy or tunneling, or to simulate …

In this work, we present the implementation of a variational density fitting methodology that
uses iterative linear algebra for solving the associated system of linear equations. It is well …

The working equations for the extension of auxiliary density perturbation theory (ADPT) to
hybrid functionals, employing the variational fitting of the Fock potential, are derived. The …

An approximation is presented which can efficiently decrease the computational expenses
of configuration interaction singles (CIS) and time-dependent density functional theory …

We recently adapted the Auxiliary DFT framework as implemented in deMon2k to the
simulation of time-dependent problems via the Runge and Gross equations. Our …

Exchange‐coupled spin states of cobalt complexes represent the key to understanding the
challenging nature of the magnetism of cobalt dimer. In this study, we introduce a …

We present analytic gradients for local density fitting Hartree–Fock (HF) and hybrid Kohn–
Sham (KS) density functional methods. Due to the non-variational nature of the local fitting …