After decades of waiting, computational chemistry for the masses is finally here. Our brief
review on free and open source software (FOSS) packages points out the existence of …

From the most fundamental to the most practical side of density functional theory (DFT),
Kohn–Sham inversions (iKS) can contribute to the development of functional approximations …

The primary focus of GAMESS over the last 5 years has been the development of new high-
performance codes that are able to take effective and efficient advantage of the most …

We report the development of a python-based auxiliary-field quantum Monte Carlo (AFQMC)
program, ipie, with preliminary timing benchmarks and new AFQMC results on the …

HORTON is a free and open-source electronic-structure package written primarily in Python
3 with some underlying C++ components. While HORTON's development has been mainly …

A portable and performant graphics processing unit (GPU)-accelerated library for electron
repulsion integral (ERI) evaluation, named LibERI, has been developed and implemented …

Approximating molecular wave functions involves heavy numerical effort; therefore, codes
for such tasks are written completely or partially in efficient languages such as C, C++, and …

In 1929, PAM Dirac asserted that “The underlying physical laws necessary for the
mathematical theory of a large part of physics and the whole of chemistry are thus …

A simulation of the non-adiabatic dynamics of a quantum system coupled to dissipative
environments poses significant challenges. New sophisticated methods are regularly being …

In recent years, parallelism via multithreading has become extremely important to the
optimization of high-performance electronic structure theory codes. Such multithreading is …