The Crystal program for quantum-mechanical simulations of materials has been bridging the
realm of molecular quantum chemistry to the realm of solid state physics for many years …

P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …

Density functional theory describes matter at the quantum level, but all popular
approximations suffer from systematic errors that arise from the violation of mathematical …

Interacting many-electron problems pose some of the greatest computational challenges in
science, with essential applications across many fields. The solutions to these problems will …

The electronic Schrödinger equation can only be solved analytically for the hydrogen atom,
and the numerically exact full configuration-interaction method is exponentially expensive in …

In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …

Given access to accurate solutions of the many-electron Schrödinger equation, nearly all
chemistry could be derived from first principles. Exact wave functions of interesting chemical …

PennyLane is a Python 3 software framework for differentiable programming of quantum
computers. The library provides a unified architecture for near-term quantum computing …

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 …

We introduce TensorFlow Quantum (TFQ), an open source library for the rapid prototyping of
hybrid quantum-classical models for classical or quantum data. This framework offers high …