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 …

The any particle molecular orbital (APMO) approach extends regular electronic structure
methods to study atomic and molecular systems in which electrons and other particles are …

LOWDIN is a computational program that implements the Any Particle Molecular Orbital
(APMO) method. The current version of the code encompasses Hartree–Fock, second‐order …

The molecular dynamics and density functional theory (DFT) can be applied to discriminate
electrocatalyst's electron transfer (ET) properties. It will be interesting to discriminate the ET …

We review the basics and the evolution of a powerful and widely applicable general
approach to the systematic reduction of computational burden in many-electron calculations …

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 …

Many useful concepts developed within density functional theory provide much insight for
the understanding and prediction of chemical reactivity, one of the main aims in the field of …

The problem of symmetry breaking in the evaluation of Fukui functions is addressed. It is
also demonstrated that a reliable solution of the problem can be achieved using analytic …

An efficient method for the analytic evaluation of Fukui functions is proposed. Working
equations are derived and numerical results are used to validate the method on medium …

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 …