John Perdew’s research in the Hohenberg-Kohn-Sham density-functional theory of electronic structure has helped to establish this theory as the most widely-used 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 many-electron 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 strongly-tightened 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 meta-generalized gradient approximations from a dimensionless ingredient that can recognize and assign appropriate descriptions to covalent, metallic, and weak bonds, a faster and more accurate self-interaction correction, and a deeper understanding of symmetry breaking from time-dependent 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.)
- J.P. Perdew. A. Ruzsinszky, J. Sun, N.K. Nepal, and A. Kaplan, “Interpretations of Ground-State 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, “Perdew-Zunger Self-Interaction Correction: How Wrong for Uniform Densities and Large-Z 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 Kohn-Sham Potential”, Proceedings of the National Academy of Sciences USA 115, E11578-E11585 (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 Kohn-Sham Theory”, Proceedings of the National Academy of Sciences USA 114, 2801-2806 (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 First-Principles Structures and Energies of Diversely-Bonded 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 Kohn-Sham 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, "Self-Interaction Correction to Density Functional Approximations for Many-Electron Systems", Phys. Rev. B 23, 5048 (1981).