Density-functional theory and beyond: Computational materials science for real materials
International Centre for Theoretical Physics, Trieste, Italy
Electronic-structure and total-energy theory has reached a level where quantitative analyses and predictions of hitherto unknown properties and functions of materials, including nanostructures, clusters, and (bio)molecules are possible. Indeed, finding better or even novel functional materials is critical for nearly every aspect of our society. Key issues are, for example, the “energy challenge” and “managing the environment”.
The concepts, theories, and methods discussed and taught in this workshop and hands-on tutorials are expected to play a key role in such future material design and novel materials discovery.
The workshop addresses numerous methods relevant for the mentioned tasks, as for example:
- Ground state and electronically excited states: Density-functional theory, also with advanced functionals such as HSE, LDA/GGA+U, and “exact exchange plus random-phase approximation for correlation” (renormalized second order perturbation theory: rPT2), TD-DFT, many-body perturbation theory (GW, also self-consistent GW), and more
- Electron-vibrational coupling, heat transport, and electronic transport
- Error controlled linkage of ab initio electronic-structure theory to a cascade of scaling approaches (multi-scale modeling), such as ab inito thermodynamics (also cluster expansion) and ab inito statistical mechanics, as, for example, molecular dynamics (also replica exchange), kinetic Monte Carlo, rate equations, and more.
- Validation and verification of approximations and methods
The methods will be demonstrated for both inorganic and organic materials as well as hybrids thereof. We will discuss nanostructures, clusters, (bio)molecules, solids (ordered and disordered), and liquids. We explicitly will address difficulties and failures of recent and ongoing research work, awareness of which is crucial for the further advancement of the field.
This ten-day Hands-On Tutorial Workshop introduces the basics of the above mentioned methods and teaches how such calculations are actually performed. Morning lectures on the most important topics will be given by internationally renowned experts. In the afternoon (and evening) the participants will put this knowledge into practice. Here the participants will employ the FHI-aims all-electron electronic structure package (website: aimsclub.fhi-berlin.mpg.de).
We invite graduate students and postdocs from academia and industry with a background in material science, physics, chemistry, bio-physics/chemistry, applied mathematics, statistics, and computer science.
The workshop will be held at the
Abdus Salam International Centre for Theoretical Physics (ICTP)
in Trieste, Italy, from August 06-15, 2013.
The registration and poster abstract submission interfaces for the workshop will be open on January 01, 2013. For space reasons, the number of participants will be limited to approximately 60.
Carsten Baldauf (Fritz-Haber-Institut der MPG) - Organiser
Matthias Scheffler (Fritz-Haber-Institut der Max-Planck-Gesellschaft) - Organiser
Ralph Gebauer (ICTP) - Organiser
Volker Blum (Duke University) - Organiser