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John P Perdew

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John P Perdew

  • College of Science and Technology

    • Physics

      • Laura H. Carnell Professor

Biography

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. 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.

Courses Taught

Number

Name

Level

PHYS 4702

Introduction to Quantum Mechanics II

Undergraduate

PHYS 8704

Many Electron Theory

Graduate

Selected Publications

Recent

  • Chowdhury, S.T.u.R. & Perdew, J.P. (2021). Spherical vs non-spherical and symmetry-preserving vs symmetry-breaking densities of open-shell atoms in density functional theory. JOURNAL of CHEMICAL PHYSICS, 155(23). 10.1063/5.0072020

  • Kaplan, A., Clark, S., Burke, K., & Perdew, J. (2021). Calculation and interpretation of classical turning surfaces in solids. Npj Computational Materials, 7(1). doi: 10.1038/s41524-020-00479-0.

  • Dasgupta, S., Lambros, E., Perdew, J., & Paesani, F. (2021). Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism. Nature Communications, 12(1). doi: 10.1038/s41467-021-26618-9.

  • Ding, R., Yasini, P., Peng, H., Perdew, J., Borguet, E., & Zdilla, M. (2021). Reimagining the eg1 Electronic State in Oxygen Evolution Catalysis: Oxidation-State-Modulated Superlattices as a New Type of Heterostructure for Maximizing Catalysis. Advanced Energy Materials, 11(41). doi: 10.1002/aenm.202101636.

  • Zhang, C., Tang, F., Chen, M., Xu, J., Zhang, L., Qiu, D., Perdew, J., Klein, M., & Wu, X. (2021). Modeling Liquid Water by Climbing up Jacob's Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials. Journal of Physical Chemistry B, 125(41), 11444-11456. doi: 10.1021/acs.jpcb.1c03884.

  • Nguyen, D., Pederson, M., Perdew, J., Jackson, K., & Peralta, J. (2021). Initial Fermi orbital descriptors for FLOSIC calculations: The quick-FOD method. Chemical Physics Letters, 780. doi: 10.1016/j.cplett.2021.138952.

  • Chowdhury, S., Tang, H., & Perdew, J. (2021). Van der Waals corrected density functionals for cylindrical surfaces: Ammonia and nitrogen dioxide adsorbed on a single-walled carbon nanotube. Physical Review B, 103(19). doi: 10.1103/PhysRevB.103.195410.

  • Bhattarai, P., Santra, B., Wagle, K., Yamamoto, Y., Zope, R., Ruzsinszky, A., Jackson, K., & Perdew, J. (2021). Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction. Journal of Chemical Physics, 154(9). doi: 10.1063/5.0041646.

  • Wagle, K., Santra, B., Bhattarai, P., Shahi, C., Pederson, M., Jackson, K., & Perdew, J. (2021). Self-interaction correction in water-ion clusters. Journal of Chemical Physics, 154(9). doi: 10.1063/5.0041620.

  • Ehlert, S., Huniar, U., Ning, J., Furness, J., Sun, J., Kaplan, A., Perdew, J., & Brandenburg, J. (2021). R2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications. Journal of Chemical Physics, 154(6). doi: 10.1063/5.0041008.

  • Perdew, J., Ruzsinszky, A., Sun, J., Nepal, N., & Kaplan, A. (2021). Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories. Proceedings of the National Academy of Sciences of the United States of America, 118(4). doi: 10.1073/pnas.2017850118.

  • Withanage, K., Bhattarai, P., Peralta, J., Zope, R., Baruah, T., Perdew, J., & Jackson, K. (2021). Density-related properties from self-interaction corrected density functional theory calculations. Journal of Chemical Physics, 154(2). doi: 10.1063/5.0034545.

  • Furness, J., Kaplan, A., Ning, J., Perdew, J., & Sun, J. (2020). Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation. Journal of Physical Chemistry Letters, 11(19), 8208-8215. doi: 10.1021/acs.jpclett.0c02405.

  • Kaplan, A., Santra, B., Bhattarai, P., Wagle, K., Chowdhury, S., Bhetwal, P., Yu, J., Tang, H., Burke, K., Levy, M., & Perdew, J. (2020). Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory. Journal of Chemical Physics, 153(7). doi: 10.1063/5.0017805.

  • Ruzsinszky, A., Nepal, N., Pitarke, J., & Perdew, J. (2020). Constraint-based wave vector and frequency dependent exchange-correlation kernel of the uniform electron gas. Physical Review B, 101(24). doi: 10.1103/PhysRevB.101.245135.

  • Bhattarai, P., Wagle, K., Shahi, C., Yamamoto, Y., Romero, S., Santra, B., Zope, R., Peralta, J., Jackson, K., & Perdew, J. (2020). A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction. II. Gauge consistency of the energy density at three levels of approximation. The Journal of Chemical Physics, 152(21), 214109. doi: 10.1063/5.0010375.

  • Sharkas, K., Wagle, K., Santra, B., Akter, S., Zope, R., Baruah, T., Jackson, K., Perdew, J., & Peralta, J. (2020). Self-interaction error overbinds water clusters but cancels in structural energy differences. Proceedings of the National Academy of Sciences of the United States of America, 117(21). doi: 10.1073/pnas.1921258117.

  • Tang, H., Chowdhury, S., Tao, J., & Perdew, J. (2020). Density functionals combined with van der Waals corrections for graphene adsorbed on layered materials. Physical Review B, 101(19). doi: 10.1103/PhysRevB.101.195426.

  • Gould, T., Ruzsinszky, A., & Perdew, J. (2020). Erratum: Simple self-interaction correction to random-phase-approximation-like correlation energies (Physical Review A (2019) 100 (022515) DOI: 10.1103/PhysRevA.100.022515). Physical Review A, 101(5). doi: 10.1103/PhysRevA.101.059902.

  • Yu, J., Fiorin, G., Peng, H., Klein, M., & Perdew, J. (2020). Different bonding type along each crystallographic axis: Computational study of poly(p -phenylene terephthalamide). Physical Review Materials, 4(5). doi: 10.1103/PhysRevMaterials.4.055601.

  • Abeyweera, S., Yu, J., Perdew, J., Yan, Q., & Sun, Y. (2020). Hierarchically 3D Porous Ag Nanostructures Derived from Silver Benzenethiolate Nanoboxes: Enabling CO2 Reduction with a Near-Unity Selectivity and Mass-Specific Current Density over 500 A/g. Nano Letters, 20(4), 2806-2811. doi: 10.1021/acs.nanolett.0c00518.

  • Gould, T., Liberles, B., & Perdew, J. (2020). What do we learn from the classical turning surface of the Kohn-Sham potential as electron number is varied continuously. Journal of Chemical Physics, 152(5). doi: 10.1063/1.5130693.

  • Zhang, Y., Lane, C., Furness, J., Barbiellini, B., Perdew, J., Markiewicz, R., Bansil, A., & Sun, J. (2020). Competing stripe and magnetic phases in the cuprates from first principles. Proceedings of the National Academy of Sciences of the United States of America, 117(1), 68-72. doi: 10.1073/pnas.1910411116.

  • Furness, J., Kaplan, A., Ning, J., Perdew, J., & Sun, J. (2020). Erratum: Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation (J. Phys. Chem. Lett. (2020) 11:19 (8208-8215) DOI: 10.1021/acs.jpclett.0c02405). Journal of Physical Chemistry Letters, 9248. doi: 10.1021/acs.jpclett.0c03077.

  • Zope, R., Yamamoto, Y., Diaz, C., Baruah, T., Peralta, J., Jackson, K., Santra, B., & Perdew, J. (2019). A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction. Journal of Chemical Physics, 151(21). doi: 10.1063/1.5129533.

  • Cui, P., Zeng, J., Peng, H., Choi, J., Li, Z., Zeng, C., Shih, C., Perdew, J., & Zhang, Z. (2019). Predictive design of intrinsic half-metallicity in zigzag tungsten dichalcogenide nanoribbons. Physical Review B, 100(19). doi: 10.1103/PhysRevB.100.195304.

  • Afsari, S., Yasini, P., Peng, H., Perdew, J., & Borguet, E. (2019). Anisotropic Conductivity at the Single-Molecule Scale. Angewandte Chemie - International Edition, 58(40), 14275-14280. doi: 10.1002/anie.201903898.

  • Gould, T., Ruzsinszky, A., & Perdew, J. (2019). Simple self-interaction correction to random-phase-approximation-like correlation energies. Physical Review A, 100(2). doi: 10.1103/PhysRevA.100.022515.

  • Patra, A., Peng, H., Sun, J., & Perdew, J. (2019). Rethinking CO adsorption on transition-metal surfaces: Effect of density-driven self-interaction errors. Physical Review B, 100(3). doi: 10.1103/PhysRevB.100.035442.

  • Withanage, K., Akter, S., Shahi, C., Joshi, R., Diaz, C., Yamamoto, Y., Zope, R., Baruah, T., Perdew, J., Peralta, J., & Jackson, K. (2019). Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Löwdin self-interaction correction. Physical Review A, 100(1). doi: 10.1103/PhysRevA.100.012505.

  • Yasini, P., Afsari, S., Peng, H., Pikma, P., Perdew, J., & Borguet, E. (2019). Potential-Induced High-Conductance Transport Pathways through Single-Molecule Junctions. Journal of the American Chemical Society, 141(25), 10109-10116. doi: 10.1021/jacs.9b05448.

  • Tang, H., Tao, J., Ruzsinszky, A., & Perdew, J. (2019). Van Der Waals Correction to the Physisorption of Graphene on Metal Surfaces. Journal of Physical Chemistry C, 123(22), 13748-13757. doi: 10.1021/acs.jpcc.9b02838.

  • Santra, B. & Perdew, J. (2019). Perdew-Zunger self-interaction correction: How wrong for uniform densities and large-Z atoms? Journal of Chemical Physics, 150(17). doi: 10.1063/1.5090534.

  • Shahi, C., Bhattarai, P., Wagle, K., Santra, B., Schwalbe, S., Hahn, T., Kortus, J., Jackson, K., Peralta, J., Trepte, K., Lehtola, S., Nepal, N., Myneni, H., Neupane, B., Adhikari, S., Ruzsinszky, A., Yamamoto, Y., Baruah, T., Zope, R., & Perdew, J. (2019). Stretched or noded orbital densities and self-interaction correction in density functional theory. Journal of Chemical Physics, 150(17). doi: 10.1063/1.5087065.

  • Tao, J., Tang, H., Patra, A., Bhattarai, P., & Perdew, J. (2019). Erratum: Modeling the physisorption of graphene on metals (Physical Review B (2018) 97 (165403) DOI: 10.1103/PhysRevB.99.165403). Physical Review B, 99(16). doi: 10.1103/PhysRevB.99.169901.

  • Ospadov, E., Tao, J., Staroverov, V., & Perdew, J. (2018). Visualizing atomic sizes and molecular shapes with the classical turning surface of the Kohn–Sham potential. Proceedings of the National Academy of Sciences of the United States of America, 115(50), E11578-E11585. doi: 10.1073/pnas.1814300115.

  • Zhang, Y., Kitchaev, D., Yang, J., Chen, T., Dacek, S., Sarmiento-Pérez, R., Marques, M., Peng, H., Ceder, G., Perdew, J., & Sun, J. (2018). Efficient first-principles prediction of solid stability: Towards chemical accuracy. Npj Computational Materials, 4(1). doi: 10.1038/s41524-018-0065-z.

  • Perdew, J. & Ruzsinszky, A. (2018). Density functional theory of electronic structure: A short course for mineralogists and geophysicists. In Theoretical and Computational Methods in Mineral Physics: Geophysical Applications (pp. 1-18). doi: 10.2138/rmg.2010.71.1.

  • Kaplan, A., Wagle, K., & Perdew, J. (2018). Collapse of the electron gas from three to two dimensions in Kohn-Sham density functional theory. Physical Review B, 98(8). doi: 10.1103/PhysRevB.98.085147.

  • Sun, J., Perdew, J., & Seidl, M. (2018). Erratum: Correlation energy of the uniform electron gas from an interpolation between high- and low-density limits (Physical Review B (2010) 81 (085123) DOI: 10.1103/PhysRevB.81.085123). Physical Review B, 98(7). doi: 10.1103/PhysRevB.98.079903.

  • Perdew, J. & Wang, Y. (2018). Erratum: Accurate and simple analytic representation of the electron-gas correlation energy (Physical Review B (1992) 45 (13244) DOI: 10.1103/PhysRevB.45.13244). Physical Review B, 98(7). doi: 10.1103/PhysRevB.98.079904.

  • Perdew, J. & Ruzsinszky, A. (2018). Density-functional energy gaps of solids demystified. European Physical Journal B, 91(6). doi: 10.1140/epjb/e2018-90083-y.

  • Bhattarai, P., Patra, A., Shahi, C., & Perdew, J. (2018). How accurate are the parametrized correlation energies of the uniform electron gas? Physical Review B, 97(19). doi: 10.1103/PhysRevB.97.195128.

  • Marjewski, A., Medvedev, M., Gerasimov, I., Panova, M., Perdew, J., Lyssenko, K., & Dmitrienko, A. (2018). Interplay between test sets and statistical procedures in ranking DFT methods: The case of electron density studies. Mendeleev Communications, 28(3), 225-235. doi: 10.1016/j.mencom.2018.05.001.

  • Tao, J., Jiao, Y., Mo, Y., Yang, Z., Zhu, J., Hyldgaard, P., & Perdew, J. (2018). First-principles study of the binding energy between nanostructures and its scaling with system size. Physical Review B, 97(15). doi: 10.1103/PhysRevB.97.155143.

  • Tao, J., Tang, H., Patra, A., Bhattarai, P., & Perdew, J. (2018). Modeling the physisorption of graphene on metals. Physical Review B, 97(16). doi: 10.1103/PhysRevB.97.165403.

  • Shahi, C., Sun, J., & Perdew, J. (2018). Accurate critical pressures for structural phase transitions of group IV, III-V, and II-VI compounds from the SCAN density functional. Physical Review B, 97(9). doi: 10.1103/PhysRevB.97.094111.

  • Tao, J., Perdew, J., Tang, H., & Shahi, C. (2018). Origin of the size-dependence of the equilibrium van der Waals binding between nanostructures. Journal of Chemical Physics, 148(7). doi: 10.1063/1.5018572.

  • Thenuwara, A., Attanayake, N., Yu, J., Perdew, J., Elzinga, E., Yan, Q., & Strongin, D. (2018). Cobalt Intercalated Layered NiFe Double Hydroxides for the Oxygen Evolution Reaction. Journal of Physical Chemistry B, 122(2), 847-854. doi: 10.1021/acs.jpcb.7b06935.

  • Attanayake, N., Thenuwara, A., Patra, A., Aulin, Y., Tran, T., Chakraborty, H., Borguet, E., Klein, M., Perdew, J., & Strongin, D. (2018). Effect of Intercalated Metals on the Electrocatalytic Activity of 1T-MoS2 for the Hydrogen Evolution Reaction. ACS Energy Letters, 3(1), 7-13. doi: 10.1021/acsenergylett.7b00865.

  • Patra, A., Bates, J., Sun, J., & Perdew, J. (2017). Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality. Proceedings of the National Academy of Sciences of the United States of America, 114(44), E9188-E9196. doi: 10.1073/pnas.1713320114.

  • Chen, M., Ko, H., Remsing, R., Andrade, M.C., Santra, B., Sun, Z., Selloni, A., Car, R., Klein, M., Perdew, J., & Wu, X. (2017). Ab initio theory and modeling of water. Proceedings of the National Academy of Sciences of the United States of America, 114(41), 10846-10851. doi: 10.1073/pnas.1712499114.

  • Peng, H. & Perdew, J. (2017). Synergy of van der Waals and self-interaction corrections in transition metal monoxides. Physical Review B, 96(10). doi: 10.1103/PhysRevB.96.100101.

  • Peng, H., McKendry, I., Ding, R., Thenuwara, A., Kang, Q., Shumlas, S., Strongin, D., Zdilla, M., & Perdew, J. (2017). Redox properties of birnessite from a defect perspective. Proceedings of the National Academy of Sciences of the United States of America, 114(36), 9523-9528. doi: 10.1073/pnas.1706836114.

  • Zhang, Y., Sun, J., Perdew, J., & Wu, X. (2017). Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA. Physical Review B, 96(3). doi: 10.1103/PhysRevB.96.035143.

  • Tao, J., Zheng, F., Gebhardt, J., Perdew, J., & Rappe, A. (2017). Screened van der Waals correction to density functional theory for solids. Physical Review Materials, 1(2). doi: 10.1103/PhysRevMaterials.1.020802.

  • Yang, Z., Pederson, M., & Perdew, J. (2017). Full self-consistency in the Fermi-orbital self-interaction correction. Physical Review A, 95(5). doi: 10.1103/PhysRevA.95.052505.

  • Medvedev, M., Bushmarinov, I., Sun, J., Perdew, J., & Lyssenko, K. (2017). Response to comment on "Density functional theory is straying from the path toward the exact functional." Science, 356(6337), 496c. doi: 10.1126/science.aam9550.

  • Perdew, J., Yang, W., Burke, K., Yang, Z., Gross, E., Scheffler, M., Scuseria, G., Henderson, T., Zhang, I., Ruzsinszky, A., Peng, H., Sun, J., Trushin, E., & Görling, A. (2017). Understanding band gaps of solids in generalized Kohn-Sham theory. Proceedings of the National Academy of Sciences of the United States of America, 114(11), 2801-2806. doi: 10.1073/pnas.1621352114.

  • Peng, H. & Perdew, J. (2017). Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials. Physical Review B, 95(8). doi: 10.1103/PhysRevB.95.081105.

  • Paul, A., Sun, J., Perdew, J., & Waghmare, U. (2017). Accuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian. Physical Review B, 95(5). doi: 10.1103/PhysRevB.95.054111.

  • Medvedev, M., Bushmarinov, I., Sun, J., Perdew, J., & Lyssenko, K. (2017). Density functional theory is straying from the path toward the exact functional. Science, 355(6320). doi: 10.1126/science.aah5975.