Roadmap on methods and software for electronic structure based simulations in chemistry and materials

Abstract Contents 1. Introduction- Methods and software for electronic structure based simulations of chemistry and materials 2. Density Functional Theory: Formalism and Current Directions 3. Density functional methods - implementation, challenges, successes 4. Green’s function based many-body perturbation theory 5. Wave-function theory approaches – explicit approaches to electron correlation 6. Quantum Monte Carlo and stochastic electronic structure methods 7. Heavy element relativity, spin-orbit physics, and magnetism 8. Semiempirical methods 9. Simulating Nuclear Dynamics with Quantum Effects 10. Real-Time Propagation in Electronic Structure Theory 11. Spectroscopy 12. Tools for exploring potential energy surfaces 13. Managing complex computational workflows 14. Current and Future Computer Architectures 15. Electronic structure software engineering 16. Education and Training in Electronic Structure Theory: Navigating an Evolving Landscape 17. Electronic structure theory facing industry and realistic modeling of experiments 18. List of Acronyms