Density functional theory and beyond:
Computational materials science for real materials

Held at the Abdus Salam International Centre for Theoretical Physics (ICTP)
Trieste, Italy, August 06 - August 15, 2013






Electronic structure theory (for total energies, forces, neutral and charged excitations, dynamics and transport etc.) has reached a level where quantitative analyses and predictions of hitherto unknown properties and functions of materials are possible - including bulk materials, isolated molecules, surfaces, nanostructures, clusters, liquids, (bio)molecules in their environment, and more. 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 covered in this ten-day "hands-on" workshop are expected to play a key role in future material design and novel materials discovery.

The workshop addresses a comprehensive range of concepts and methods in the field, including:

  • 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 (including non-selfconsistent and self-consistent GW), wave function based approaches from quantum chemistry, and more.
  • Electron-vibrational coupling, heat transport, and electron transport.
  • Error controlled linkage of ab initio electronic-structure theory to a cascade of (multi-)scale approaches: ab initio thermodynamics, ab initio statistical mechanics, molecular dynamics (also replica exchange), large-scale electronic structure theory, neural network interpolation, "data mining" techniques, 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 will also address pitfalls (difficulties and failures) of recent and ongoing research work, awareness of which is crucial to further advance the field.

This ten-day Hands-On Tutorial Workshop introduces the basics of the above mentioned methods and teaches how actual calculations are 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. The practical sessions are based on the FHI-aims all-electron electronic structure package ( We emphasize that the overall goal of the workshop is a general introduction to the field and its scientific scope, not just to a single code. A broad range of other electronic implementations will be covered in the morning lectures: Plane waves (pseudopotential, PAW, and augmented), Gaussian-based, real-space approaches, etc.

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.

Important dates:

January 01, 2013Registration and abstract submission open.
April 26, 2013Registration and abstract submission close. Application deadline for financial support.
May 10, 2013Information about acceptance is sent out
May 31, 2013Payment-received deadline for accepted applicants
06. August 2013:Start of the conference (2:30 p.m.)
15. August 2013:End of the conference (12:00 p.m.)