Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …

Theoreticians and experimentalists should work together more closely to establish reliable
rankings and benchmarks for quantum chemical methods. Comparison to carefully designed …

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 …

We propose a new variational fitting approach for Fock exchange that requires only the
calculation of analytical three-center electron repulsion integrals. It relies on localized …

We propose a methodology for simulating attosecond electron dynamics in large molecular
systems. Our approach is based on the combination of real time time-dependent-density …

An analysis of Dunlap's robust fitting approach reveals that the resulting two‐electron
integral matrix is not manifestly positive semidefinite when local fitting domains or non …

The construction of density-functional approximations is explored by modeling the adiabatic
connection locally, using energy densities defined in terms of the electrostatic potential of …

We review recently developed methods to efficiently utilize the Cholesky decomposition
technique in electronic structure calculations. The review starts with a brief introduction to …

The definiteness of the Mulliken and Dirac electron repulsion integral (ERI) matrices is
examined for different classes of resolution-of-the-identity (RI) ERI approximations with …

A double asymptotic expansion for the evaluation of three-center electron repulsion integrals
(ERIs) in the long-range limit is presented. For the definition of this limit, a natural division of …