As we begin to reach the limits of classical computing, quantum computing has emerged as
a technology that has captured the imagination of the scientific world. While for many years …

Abinit is a material-and nanostructure-oriented package that implements density-functional
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …

W annier90 is an open-source computer program for calculating maximally-localised
Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used …

The prosperity and lifestyle of our society are very much governed by achievements in
condensed matter physics, chemistry and materials science, because new products for …

The accuracy and efficiency of electronic-structure methods to understand, predict and
design the properties of materials has driven a new paradigm in research. Simulations can …

The GW approximation in electronic structure theory has become a widespread tool for
predicting electronic excitations in chemical compounds and materials. In the realm of …

Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural
sciences. Today, AI has started to advance natural sciences by improving, accelerating, and …

ABSTRACT ABINIT is probably the first electronic-structure package to have been released
under an open-source license about 20 years ago. It implements density functional theory …

Atomistic simulations of chemical, biological and materials systems have become
increasingly precise and predictive owing to the development of accurate and efficient …

We construct quantum circuits that exactly encode the spectra of correlated electron models
up to errors from rotation synthesis. By invoking these circuits as oracles within the recently …