Computational modeling has accompanied, complemented, and sometimes even preceded experimental research in nanoscience and nanotechnology, ever since the inception of the field. Methods to describe the structural, thermodynamical, electronic, optical, magnetic, vibrational, or mechanical properties of nanoscale systems have now reached a mature stage, and codes that implement such methods are now widely available. Thanks to the user friendliness of these tools, recent years have seen a rapid and almost explosive increase in the number of computational modelers, making events such as Schools and Colleges essential to enable younger generations to learn about the state-of-the-art in the field, as well as the challenges and limitations of computational approaches. This is especially relevant when applied to modeling at the nanoscale, where the size of the systems considered is often beyond the limit of what can be calculated by brute force. The purpose of this School is to bring together students from all over the world (Europe and other developed countries, but thanks to ICTP also from developing countries), to learn from leading scientists in the field the fundamental science behind modeling materials’ properties at the nanoscale, and also the challenges for the field, and the verification and validation procedures that need to be put in place. The School is organized around seven core areas, each of them coordinated by a team of ~3 experts, each going through a session of introductory, core, and advanced lectures. The core areas are: 1. Electronic properties at the nanoscale 2. Chemistry at the nanoscale 3. Optical properties at the nanoscale 4. Mechanical properties at the nanoscale 5. Electronic and thermal transport at the nanoscale 6. Control and assembly of nanoscale structures 7. Biological and biomimetic materials, and inorganic/organic interfaces This activity will be complemented by two tutorials on using different, publicly available codes for large-scale calculations of 1) the structural and electronic properties of materials, and 2) their optical properties, and by 5 keynote lectures from leading experimentalists in the field, active in the core areas above, and offering their perspective of the challenges in their respective field, and of the role that simulations can have in accelerating research in those areas.

The development of materials and devices at the nanoscale presents great challenges, from synthesis to assembly to characterization. Ever more often, progress takes place by complementing experimental work with computational modelling, harnessing e.g. the predictive power and atomic resolution of classical and quantum simulations to describe molecular architectures exactly at those scales - hundreds or thousands of atoms - where the most promising and undiscovered properties are to be engineered. 

The power of computational modelling at the nanoscale lies on control, characterization, and design: At variance with an experiment, the structure and environment of the system studied are always completely determined. Predicted properties (e.g. vibrational or magnetic spectroscopies) can be compared with experimental results, to provide an unambiguous connection between microscopic details and macroscopic observations. High-throughput computing allows to rapidly select and screen the most promising materials, structures, and designs for optimal performance, greatly streamlining the synthetic and laboratory work.

Some of the next-generation technologies that will benefit first from modeling encompass areas as diverse as energy harvesting, conversion, and storage, detection and sensing of pollutants and biological materials, nanomechanical devices, hybrid organic-inorganic and biologically-inspired materials, and novel computer and information technologies based on integrated optical/electronic platforms. 

Still, with great power comes great responsibility, and meaningful simulation and expertise in the fielda require: 1) a sound understanding of the science and algorithms behind current computational platforms and algorithms, 2) careful protocols of verification and validation of the simulation results, 3) understanding and awareness of the current experimental work, to be able to inspire, challenge, or partner with experimental colleagues, and to understand clearly how simulations can be supported or validated by current experimental knowledge.

In addition, thanks to the current power that even a single desktop can provide, computational techniques are becoming central to the research efforts of many developing countries, and are one of the fastest expanding areas of research in that part of the world – underlining again the need for comprehensive efforts in educational activities there.

At variance with a targeted workshop, this proposal is for an extended and comprehensive school in modelling at the nanoscale – for this reason we put a lot of effort in making sure that an articulated educational plan was in place, covering most of the major topics in modelling nanoscale properties, and broad classes of materials and applications. This plan covers key topics that are outside the atomistic or first-principles community, with world experts in nanophotonics, coarse-grained modelling, protein structure and function, and soft-condensed matter. The schools is also notable for being complemented by keynote experimental lectures, to maximize the opportunities for interdisciplinary thinking, and cross-fertilization outside the field of one own’s expertise.

Plan of lectures

1) Electronic properties at the nanoscale  (from fundamentals of electronic-structure to many-body effects, magnetism, and nanomaterials) [2.5 days, including tutorial]

Richard Martin, Risto Nieminen, Stefan Bluegel, Giulia Galli 

2) Chemistry at the nanoscale (fundamental of catalysis and electrochemistry, and how catalytic properties are affected by size) [1 day]

Matthias Scheffler (Karsten Reuter), Gianfranco Pacchioni (Jacek Goniakowsi), Hannu Hakkinen 

3) Optical properties at the nanoscale (solar energy harvesting and photovoltaics, plasmonics and photonics) [2 days, including tutorial] 

Elisa Molinari, Ralph Gebauer (Robert van Leeuwen), Steven Johnson

4) Mechanical properties at the nanoscale (multi-scale modelling, mesoscopic models (phase fields, dislocation dynamics, nanotribology and friction) [1 day]

Erio Tosatti, Peter Gumbsch

5) Electronic and thermal transport at the nanoscale (especially nanoelectronics and thermoelectric materials) [1 day]

Supriyo Datta, Natalio Mingo (Francesco Mauri)

6) Control and assembly of nanoscale structures (especially self-assembly, models for growth, nano-architectures) [1 day]

David Tomanek, Sharon Glotzer 

7) Biological and biomimetic materials, and inorganic/organic interfaces (atomistic and coarse-grained modelling of proteins, cellular material, membranes) [1 day] 

Michele Vendruscolo (Markus Buehler), Klaus Schuelten (Mike Klein)