He developed pseudopotentials for first-principles electronic structure calculations within the framework of density functional theory (1977),[3] co-developed the momentum-space total-energy method with Marvin L. Cohen (1978),[4] co-developed what is now the most widely used exchange and correlation energy functional and the self-interaction correction with John Perdew (1981),[5] and developed a novel theoretical method for simultaneous relaxation of atomic positions and charge densities in self-consistent local-density approximation calculations (1983).

[7] 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.

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.

[8] 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.

[9] 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.