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SUMMARY:The Inverse Problem in materials theory: find the system that has 
 a given target property
DTSTART:20141009T161500
DTSTAMP:20260916T065903Z
UID:f061ae07ac23b0a1c73377cc3d6cb6865daf2c5977e9125dfc5b7ebc
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof Alex Zunger\, University of Colorado\nBio: Zunger receive
 d his B.Sc\, M.Sc\, and Ph.D. education at Tel Aviv University in Israel a
 nd did his post-doctoral training at Northwestern University (1975–1977)
  and (as an IBM Fellow) at the University of California\, Berkeley (1977
 –1978).\nZunger’s research field is the condensed matter theory of rea
 l materials. He developed the first-principles pseudopotentials for the de
 nsity functional theory (1977)\, co-developed the momentum-space total-ene
 rgy method (1978)\, co-developed what is now the most widely used exchange
  and correlation energy functional and the self-interaction correction (19
 81)\, 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 nanostr
 uctures. These atomistic methods have enabled Zunger and his team to disco
 ver a range of many-body effects underlying the fundamental physics of the
  creation\, multiplication\, and annihilation of excitons.\nHis works have
  established the fundamental understanding of a wide range of materials ph
 enomena in photovoltaic utilization of solar energy materials. The foundat
 ional methods he developed in the quantum theory of solids now form an ess
 ential integral part of the worldwide activities in the broad field of “
 First-Principles Theory of Real Solids.”\nIn recent years\, Zunger has f
 ocused on developing the “Inverse Band Structure” concept\, whereby on
 e uses ideas from quantum mechanics as well as genetic algorithms to searc
 h for atomic configurations that have a desired target property. Zunger al
 so worked on photovoltaic materials\, spontaneous ordering in solids (the 
 subject of Zunger’s 2001 Bardeen Award)\, and quantum nanostructures.\nT
 he history of material research and condensed matter physics has often pro
 ceeded via accidental discovery of materials with interesting physical pro
 perties – superconductors\, solar absorbers\, light-emitting semiconduct
 or\, 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 h
 as those target properties.\nThe question posed in this talk is: does it m
 ake sense to first declare the property you really want\, then find the st
 ructure and material that has this property. The obvious obstacle is that 
 there are innumerably many possible atomic structures that could\, in prin
 ciple\, be made even from a few elements and we do not know which structur
 e 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 Algorith
 ms” to scan a truly astronomic number of atomic configurations in genomi
 c-like search of the one(s) that have desired\, target materials propertie
 s.\nOnce the number of configurations with target property is narrowed dow
 n to a few\, laboratory synthesis becomes viable. I will describe recent p
 rogress in this exciting endeavor of “Inverse Design”. Examples will i
 nclude nanostructures by design\, impurity-physics by design\, magnetism b
 y design\, and the discovery of hitherto missed\, new inorganic crystals.
LOCATION:MXF 1 https://plan.epfl.ch/?room==MXF%201
STATUS:CONFIRMED
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