The proposed workshop brings together key players from the FHI-aims and related European and international efforts to highlight, discuss, and advance the state of the art of NAO-based modeling molecules and materials based on the first principles of quantum mechanics. Past iterations of this workshop in 2010, 2012, and 2014, then under the name "FHI-aims Users’ and Developers’ Workshop", provided an essential forum where many of the above-mentioned developments were conceived and/or consolidated. Importantly, already these workshops were not exclusive to members of the FHI-aims community, but instead always sought to include key speakers from related projects as well. In addition, the immediate community surrounding FHI-aims has now grown beyond its origin at the Fritz Haber Institute, Berlin, to encompass groups at Duke University (Blum), TU Munich (Reuter), UCL London (Catlow group), Aalto University (Havu and Rinke), Hefei (Ren), Tulane University (Marom), Luxembourg (Tkatchenko) and others, all of which are connected to key developments in electronic structure theory beyond the FHI-aims code itself. The scope of the proposed workshop thus extends more generally to NAO-related electronic structure developments. It will feature significant developments in four key areas:

- Numerical algorithms and new methods for NAO-based electronic structure theory

- Scalability towards large systems and computational resources (Exascale)

- Development of community based, shared infrastructure projects for electronic structure theory

- Access to codes and data through user interfaces and “big data” efforts

Specifically, the following (tentative) topics will be covered at the planned workshop:

Carsten Baldauf (FHI Berlin): Navigating the Conformational Space of Molecules
Volker Blum (Duke): Overview of new developments related to FHI-aims
Christian Carbogno (FHI Berlin): All-Electron Electron-Phonon Coupling
Fabiano Corsetti (CIC NanoGune): The CECAM Electronic Structure Library
Marcin Dulak (Copenhagen): ASE and its application to the Delta Test Project
Luca Ghiringhelli (FHI Berlin): Machine Learning for Fast Property Predictions
William Huhn (Duke): Benchmarking Spin-Orbit Coupling and Relativistic Effects
Björn Lange (Duke): The ELSI Infrastructure for Large-Scale Electronic Solvers
Andrew Logsdail (UCL): New Functionals Based on the mGGA paradigm
Jianfeng Lu (Duke): New Algorithms for Large Scale Electronic Structure Theory
Noa Marom (Tulane): Electronic Structure of Organic-Inorganic Interfaces
Harald Oberhofer (TU Munich): Embedding Quantum Regions in Classical Environments
Micael Oliveira (Université de Liège): Data Exchange Concepts for Electronic Structure Codes (CECAM Effort)
John Perdew (Temple Univ.): The SCAN functional in FHI-aims
Xinguo Ren (USTC, Hefei): A New Implementation of All-Electron Periodic RPA and GW for Large Systems
Patrick Rinke (Helsinki): Beyond the Limits of Current Many-Body Perturbation Theory
Mariana Rossi (Oxford / Lausanne): Nuclear Quantum Effects in Hydrogen-Bonded Systems
Adrienn Ruzsinszky (Temple Univ.): Advanced Kernel(s) for GW.
Matthias Scheffler (FHI Berlin): Test set for Materials Science and Engineering
Christoph Schober (TU Munich): State of the Art of Charge Constraints
Kurt Stokbro (QuantumWise): The Atomistix ToolKit (ATK) and Virtual Nanolab
Alex Tkatchenko (Luxembourg): Seamless Dispersion Interactions for Molecules and Solids
Igor Ying Zhang (FHI Berlin): Periodic MP2 and coupled cluster theory for numeric atom-centered orbitals

We suggest that the workshop be held in Munich under the auspices of the mm1p.de node. TU Munich has excellent computer and conference facilities (see also our remarks in the budget section below).