John PerdewLaura H. Carnell Professor of Physics and ChemistryPh.D., Cornell UniversitySERC, Room 720D

Research Interests
John Perdew’s research in the HohenbergKohnSham densityfunctional theory of electronic structure has helped to establish this theory as the most widelyused method to predict the properties of atoms, molecules, and solids from the principles of quantum mechanics. A density functional is a formula that expresses the energy of a manyelectron system in terms of its electron density, facilitating the easy computer calculation of both. Perdew and his collaborators have discovered some unexpected properties of the exact density functional, including its derivative discontinuity and scaling properties, and more recently a stronglytightened lower bound on the exchange energy. They have also constructed a ladder of nonempirical approximations to the exact functional, on which higher rungs are more complex and more accurate. In essence, they have been making educated guesses at the rule for “nature’s glue” that binds electrons into atoms and atoms into molecules and solids. They seek functionals that are rooted in physical principles and work reliably for atoms, molecules, solids, surfaces, and molecules on surfaces. Their functionals are built into standard computer codes, and are widely used by both physicists and chemists, with over 325,000 citations to Perdew’s work. Current research includes the development of better metageneralized gradient approximations from a dimensionless ingredient that can recognize and assign appropriate descriptions to covalent, metallic, and weak bonds, a faster and more accurate selfinteraction correction, and a deeper understanding of symmetry breaking from timedependent density functional theory.
Accolades and Affiliation
 Elected to the National Academy of Sciences USA in 2011
 Received the Materials Theory Award of Materials Research Society in 2012
 Received the John Scott Award in 2015 (City of Philadelphia Trusts)
 Received the Mulliken Medal in 2018 (U. of Chicago)
 Received the Paul W. Eberman Faculty Research Award in 2020 (Temple U.)
Key Publications
 J.P. Perdew. A. Ruzsinszky, J. Sun, N.K. Nepal, and A. Kaplan, “Interpretations of GroundState Symmetry Breaking and Strong Correlation in Wavefunction and Density Functional Theories”, Proceedings of the National Academy of Sciences USA 118, e2017850118 (2021).
 B. Santra and J.P. Perdew, “PerdewZunger SelfInteraction Correction: How Wrong for Uniform Densities and LargeZ Atoms?”, Journal of Chemical Physics 150, 174106 (2019).
 E. Ospadov, J. Tao, V.N. Staroverov, and J.P. Perdew, “Visualizing Atomic Sizes and Molecular Shapes with the Classical Turning Surface of the KohnSham Potential”, Proceedings of the National Academy of Sciences USA 115, E11578E11585 (2018).
 J.P. Perdew, W. Yang, K. Burke, Z. Yang, E.K.U. Gross, M. Scheffler, G.E. Scuseria, T.M. Henderson, I.Y. Zhang, A. Ruzsinszky, H. Peng, J. Sun, E. Trushin, and A. Goerling, “Understanding Band Gaps of Solids in Generalized KohnSham Theory”, Proceedings of the National Academy of Sciences USA 114, 28012806 (2017).
 J. Sun, R.C. Remsing, Y. Zhang, Z. Sun, A. Ruzsinszky, H. Peng, Z. Yang, A. Paul, U. Waghmare, X. Wu, ML. Klein, and J.P. Perdew, "Accurate FirstPrinciples Structures and Energies of DiverselyBonded Systems from an Efficient Density Functional", Nature Chemistry 8, 831 (2016).J. Sun, A. Ruzsinszky, and J.P. Perdew, "Strongly Constrained and Appropriately Normed Semilocal Density Functional", Phys. Rev. Lett. 115, 036402 (2015).
 J. Sun, B. Xiao, Y. Fang, R. Haunschild, P. Hao, A. Ruzsinszky, G.I. Csonka, G.E. Scuseria, and J.P, Perdew, "Density Functionals that Recognize Covalent, Metallic, and Weak Bonds", Phys. Rev. Lett. 111, 106401 (2013).
 J.P. Perdew, K. Burke, and M. Ernzerhof, "Generalized Gradient Approximation Made Simple", Phys. Rev. Lett. 77, 3865 (1996).
 J.P. Perdew and M. Levy, "Physical Content of the Exact KohnSham Orbital Energies: Band Gaps and Derivative Discontinuities", Phys. Rev. Lett. 51, 1884 (1983).
 J.P. Perdew, R.G. Parr, M. Levy, and J.L. Balduz, "Density Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy", Phys. Rev. Lett. 49, 1691 (1982).
 J.P. Perdew and A. Zunger, "SelfInteraction Correction to Density Functional Approximations for ManyElectron Systems", Phys. Rev. B 23, 5048 (1981).