The Inverse Problem in materials theory: find the system that has a given target property
Event details
| Date | 09.10.2014 |
| Hour | 16:15 |
| Speaker |
Prof Alex Zunger, University of Colorado Bio: Zunger received his B.Sc, M.Sc, and Ph.D. education at Tel Aviv University in Israel and did his post-doctoral training at Northwestern University (1975–1977) and (as an IBM Fellow) at the University of California, Berkeley (1977–1978). Zunger’s research field is the condensed matter theory of real materials. He developed the first-principles pseudopotentials for the density functional theory (1977), co-developed the momentum-space total-energy method (1978), co-developed what is now the most widely used exchange and correlation energy functional and the self-interaction correction (1981), and developed a novel theoretical method for simultaneous relaxation of atomic positions and charge densities in self-consistent local-density approximation calculations (1983). Recently, he developed novel methods for calculating the electronic properties of semiconductor quantum nanostructures. These atomistic methods have enabled Zunger and his team to discover a range of many-body effects underlying the fundamental physics of the creation, multiplication, and annihilation of excitons. His works have established the fundamental understanding of a wide range of materials phenomena in photovoltaic utilization of solar energy materials. The foundational methods he developed in the quantum theory of solids now form an essential integral part of the worldwide activities in the broad field of “First-Principles Theory of Real Solids.” In recent years, Zunger has focused on developing the “Inverse Band Structure” concept, whereby one uses ideas from quantum mechanics as well as genetic algorithms to search for atomic configurations that have a desired target property. Zunger also worked on photovoltaic materials, spontaneous ordering in solids (the subject of Zunger’s 2001 Bardeen Award), and quantum nanostructures. |
| Location | |
| Category | Conferences - Seminars |
The history of material research and condensed matter physics has often proceeded via accidental discovery of materials with interesting physical properties – superconductors, solar absorbers, light-emitting semiconductor, to name a few. Yet, for many applications we know well what type of physical properties we want, except that we do not know a material that has those target properties.
The question posed in this talk is: does it make sense to first declare the property you really want, then find the structure and material that has this property. The obvious obstacle is that there are innumerably many possible atomic structures that could, in principle, be made even from a few elements and we do not know which structure would have the desired target property. It turns out that modern atomic- resolution quantum mechanics (i.e., electronic structure theory) can now be combined with biologically-inspired (evolutionary) “Genetic Algorithms” to scan a truly astronomic number of atomic configurations in genomic-like search of the one(s) that have desired, target materials properties.
Once the number of configurations with target property is narrowed down to a few, laboratory synthesis becomes viable. I will describe recent progress in this exciting endeavor of “Inverse Design”. Examples will include nanostructures by design, impurity-physics by design, magnetism by design, and the discovery of hitherto missed, new inorganic crystals.
The question posed in this talk is: does it make sense to first declare the property you really want, then find the structure and material that has this property. The obvious obstacle is that there are innumerably many possible atomic structures that could, in principle, be made even from a few elements and we do not know which structure would have the desired target property. It turns out that modern atomic- resolution quantum mechanics (i.e., electronic structure theory) can now be combined with biologically-inspired (evolutionary) “Genetic Algorithms” to scan a truly astronomic number of atomic configurations in genomic-like search of the one(s) that have desired, target materials properties.
Once the number of configurations with target property is narrowed down to a few, laboratory synthesis becomes viable. I will describe recent progress in this exciting endeavor of “Inverse Design”. Examples will include nanostructures by design, impurity-physics by design, magnetism by design, and the discovery of hitherto missed, new inorganic crystals.
Links
Practical information
- General public
- Free
Organizer
- Lidia Favre-Quattropani
Contact
- Lidia Favre-Quattropani