Jianwei Sun, Ph.D.

Recent Publications

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J.W. Furness, Y. Zhang, C. Lane, I.G. Buda, B. Barbiellini, R.S. Markiewicz, A. Bansil, and J. Sun, An accurate first-principles treatment of doping-dependent electronic structure of high-temperature cuprate superconductors, Nature Communication Physics, 1, 11 (2018). DOI: 10.1038/s42005-018-0009-4

Y. Zhang, D.A. Kitchaev, J. Yang, T. Chen, S.T. Dacek, R.A. Sarmiento-Perez, M.A.L. Margues, H. Peng, G. Ceder, J.P. Perdew, and J. Sun, Efficient first-principles prediction of solid stability: Towards chemical accuracy, npj Computational Materials 4, 9 (2018). doi:10.1038/s41524-018-0065-z

Michael G. Medvedev, Ivan S. Bushmarinov, Jianwei Sun, John P. Perdew, and Konstantin A. Lyssenko, Density functional theory is straying from the path to the exact functional, Science 355, 49 (2017).

Yubo Zhang, Jianwei Sun, John P. Perdew, and Xifan Wu, Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA, Phys. Rev. B 96, 035143 (2017).

J.P. Perdew, W. Yang, K. Burke, Z. Yang, E.K. Gross, M. Scheffler, G.E. Scuseria, T.M. Henderson, I.Y. Zhang, and A. Ruzsinszky, Understanding Band Gaps of Solids in Generalized Kohn–Sham Theory. Proc. Natl. Acad. Sci., 114 (11), 2801 (2017).

J. Sun, R. Remsing, Y. Zhang, Z. Sun, A. Ruzsinszky, H. Peng, Z. Yang, A. Paul, U. Waghmare, X. Wu, M.L., Klein, and J.P. Perdew, Accurate Structures and Energies of Diversely Bonded Systems from an Efficient Density Functional, Nat. Chem. 8, 831 (2016).

H. Peng, Z.H. Yang, J.P. Perdew, and J. Sun, Versatile van der Waals Density Functional based on a Meta-Generalized Gradient Approximation. Phys. Rev. X, 6, 041005 (2016).

Akila C. Thenuwara, Samantha L. Shumlus, Nuwan H. Attanayake, Elizabeth Cerkez, Ian G. McKendry, Laszlo Frazer, Eric Borguet, Qing Kang, Michael Zdilla,  Jianwei Sun, and Daniel R. Strongin, Copper-Intercalated Birnessite as a Water Oxidation Catalyst, Langmuir 31, 12807 (2015)

J. Sun, A. Ruzsinszky, and J.P. Perdew, Strongly Constrained and Appropriately Normed Semilocal Density Functional, Phys. Rev. Lett. 115, 036402 (2015).

J. Sun, J.P. Perdew, and A. Ruzsinszky, Semilocal Density Functional Obeying a Strongly-Tightened Bound for Exchange, Proc. Natl. Acad. Sci. 112, 685 (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. Sun, B. Xiao, and A. Ruzsinszky, Communication: Effect of the Orbital-Overlap Dependence in the Meta Generalized Gradient Approximation, J. Chem. Phys. 137, 051101 (2012).