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 with
Arthur J. Freeman and (as an
IBM Fellow) at the
University of California, Berkeley, working with
Marvin L. Cohen. Zunger's research field is the
condensed matter theory of real materials. He developed
pseudopotentials for first-principles electronic structure calculations within the framework of
density functional theory (1977), co-developed the momentum-space total-energy method with
Marvin L. Cohen (1978), co-developed what is now the most widely used exchange and correlation
energy functional and the self-interaction correction with
John Perdew (1981), and developed a novel theoretical method for simultaneous relaxation of atomic positions and
charge densities in self-consistent
local-density approximation calculations (1983). In 1990, Zunger and colleagues at
NREL proposed the
special quasirandom structures approach to generate
disordered structures of solid-state materials, which has since become a community standard. He also 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 work has contributed greatly to 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 calculations of solid-state materials. In recent years, Zunger has focused on developing methods for solving the
inverse band structure problem, which was first proposed in 1999 by Franceschetti and Zunger in a publication in the journal
Nature. Their proposed approach involves the use of ideas from
quantum mechanics as well as
genetic algorithms to search for atomic configurations that have a desired target property. Zunger advocates the goal to study real materials rather than their idealized version to achieve realistic prediction outcomes by computational methods, this would require proper theoretical account of disorder,
doping, defects, etc. This has been the direction throughout his and colleagues' works on the doping effects in
quantum materials and
polymorphism in photovoltaic materials. ==Organizations and honors==