Carbon nanodots (CNDs) are the latest and most shining rising stars among
photoluminescent (PL) nanomaterials. These carbon-based surface-passivated …

Recent advances in experimental and computational methods are increasing the quantity
and complexity of generated data. This massive amount of raw data needs to be stored and …

Over the last few years, extraordinary advances in experimental and theoretical tools have
allowed us to monitor and control matter at short time and atomic scales with a high degree …

Nanostructured materials have gained immense attraction because of their extraordinary
properties compared to the bulk materials to be used in a plethora of applications in myriad …

Abstract libxc is a library of exchange–correlation functionals for density-functional theory.
We are concerned with semi-local functionals (or the semi-local part of hybrid functionals) …

High harmonic generation (HHG) has developed in recent years as a promising tool for
ultrafast materials spectroscopy. At the forefront of these advancements, several works …

Matter at extreme temperatures and pressures—commonly known as warm dense matter
(WDM)—is ubiquitous throughout our Universe and occurs in astrophysical objects such as …

This work introduces the PYXAID program, developed for non-adiabatic molecular dynamics
simulations in condensed matter systems. By applying the classical path approximation to …

BerkeleyGW is a massively parallel computational package for electron excited-state
properties that is based on the many-body perturbation theory employing the ab initio GW …

In our previous work [J. Chem. Theory Comput. 2013, 9, 4959], we introduced the PYXAID
program, developed for the purpose of performing nonadiabatic molecular dynamics …