Publications

Prof. Jianwei Sun joined the Department of Physics and Engineering Physics at Tulane in July 2017.

Here is a complete list of the group’s publications.


2020

  • Spinon excitations in the quasi-one-dimensional S=1/2 chain compound Cs4CuSb2Cl12; Thao T Tran, Chris A Pocs, Yubo Zhang, Michal J Winiarski, Jianwei Sun, Minhyea Lee, and Tyrel M McQueen; Physical Review B 101 (23), 235107.
  • Ab intio description of the electronic structure of high-temperature cuprate superconductors: A Comparative Density Functional Study; Kanun Pokharel, Christopher Lane, James W Furness, Ruiqi Zhang, Jinliang Ning, Bernardo Barbiellini, Robert S Markiewicz, Yubo Zhang, Arun Bansil, and Jianwei Sun; preprint, arXiv:2004.08047.
  • First-principles calculation of spin and orbital contributions to magnetically ordered moments in Sr2IrO4; Christopher Lane, Yubo Zhang, James W Furness, Robert S Markiewicz, Bernardo Barbiellini, Jianwei Sun, and Arun Bansil; Physical Review B 101 (15), 155110.
  • Exceptionally large anomalous Hall effect due to anticrossing of spin-split bands in the antiferromagnetic half-Heusler compound TbPtBi; Yanglin Zhu, Bahadur Singh, Yu Wang, Cheng-Yi Huang, Wei-Chi Chiu, Baokai Wang, David Graf, Yubo Zhang, Hsin Lin, Jianwei Sun, Arun Bansil, Zhiqiang Mao; Physical Review B 101 (16), 161105.
  • Examining the order-of-limits problem and lattice constant performance of the Tao–Mo Functional; James W Furness, Niladri Sengupta, Jinliang Ning, Adrienn Ruzsinszky, Jianwei Sun; arXiv:2004.01773.
  • Understanding the Quantum Oscillation Spectrum of Heavy-fermion Compound SmB6; Ruiqi Zhang, Bahadur Singh, Christopher Lane, Jamin Kidd, Yubo Zhang, Bernardo Barbiellini, Robert S Markiewicz, Arun Bansil, Jianwei Sun ; arXiv:2003.11052.
  • Coulomb correlation in noncollinear antiferromagnetic alpha-Mn; Aki Pulkkinen, Bernardo Barbiellini, Johannes Nokelainen, Vladimir Sokolovskiy, Danil Baigutlin, Olga Miroshkina, Mikhail Zagrebin, Vasiliy Buchelnikov, Christopher Lane, Robert S Markiewicz, Arun Bansil, Jianwei Sun, Katariina Pussi, Erkki Lähderanta; Physical Review B 101 (7), 075115.
  • Composition-induced type I and direct bandgap transition metal dichalcogenides alloy vertical heterojunctions; Songsong Zhou, Jinliang Ning, Jianwei Sun, David J Srolovitz; Nanoscale 12, 201-209.

2019

  • Competing stripe and magnetic phases in the cuprates from first principles; Yubo Zhang, Christopher Lane, James W Furness, Bernardo Barbiellini, John P Perdew, Robert S Markiewicz, Arun Bansil, Jianwei Sun; PNAS 117 (1) 68-72.
  • Subtle metastability of the layered magnetic topological insulator MnBi2Te4 from weak interactions; Jinliang Ning, Yanglin Zhu, Jamin Kidd, Yingdong Guan, Yu Wang, Zhiqiang Mao, Jianwei Sun; arXiv:1912.01173.
  • High yield production of ultrathin fibroid semiconducting nanowire of Ta2Pd3Se8; Xue Liu, Sheng Liu, Liubov Yu Antipina, Yibo Zhu, Jinliang Ning, Jinyu Liu, Chunlei Yue, Abin Joshy, Yu Zhu, Jianwei Sun, Ana M Sanchez, Pavel B Sorokin, Zhiqiang Mao, Qihua Xiong, Jiang Wei; arXiv:1911.06746.
  • Rethinking CO adsorption on transition-metal surfaces: Effect of density-driven self-interaction errors; Abhirup Patra, Haowei Peng, Jianwei Sun, John P Perdew; Physical Review B 100 (3), 035442.
  • Superconducting-like Phase Transition in an Insulating S= 1/2 1-D Chain; Thao T Tran, Yubo Zhang, Michal J Winiarski, Jianwei Sun, Tyrel M McQueen; arXiv:1907.02847.
  • Symmetry-Breaking Polymorphous Descriptions for Complex Materials without Interelectronic U; Yubo Zhang, James Furnes, Ruiqi Zhang, Zhi Wang, Alex Zunger, Jianwei Sun; arXiv:1906.06467.
  • Tunable catalytic activity of cobalt-intercalated layered MnO2 for water oxidation through confinement and local ordering; Jinliang Ning, James W Furness, Yubo Zhang, Akila C Thenuwara, Richard C Remsing, Michael L Klein, Daniel R Strongin, Jianwei Sun; Journal of Catalysis 374, 143-149.
  • Correlation in noncollinear antiferromagnetic alpha-Mn; Aki Pulkkinen, Bernardo Barbiellini, Johannes Nokelainen, Vladimir Sokolovskiy, Danil Baygutlin, Olga Miroshkina, Mikhail Zagrebin, Vasiliy Buchelnikov, Christopher Lane, Robert S Markiewicz, Arun Bansil, Jianwei Sun, Erkki Lähderanta; arXiv:1904.10291.
  • Enhancing the efficiency of density functionals with an improved iso-orbital indicator; James W. Furness, and Jianwei Sun; Physical Review B, 99(4), 041119.
  • Subtlety of TiO2 phase stability: Reliability of the density functional theory
    predictions and persistence of the self-interaction error
    ; Yubo Zhang, James W. Furness, Bing Xiao, and Jianwei Sun; Journal of Chemical Physics 150(1)
  • Density functional theory; Jianwei Sun, James W Furness, Yubo Zhang; Mathematical Physics in Theoretical Chemistry, 119-159.

2018

  • Antiferromagnetic ground state of La2CuO4: A parameter-free ab initio description; Christopher Lane, James W Furness, Ioana Gianina Buda, Yubo Zhang, Robert S Markiewicz, Bernardo Barbiellini, Jianwei Sun, Arun Bansil; Physical Review B 98(12)
  • Landscape of competing stripe and magnetic phases in cuprates; Yubo Zhang, Christopher Lane, James W Furness, Bernardo Barbiellini, Robert S Markiewicz, Arun Bansil, Jianwei Sun; arXiv:1809.08457.
  • Erratum: Correlation energy of the uniform electron gas from an interpolation between high-and low-density limits [Phys. Rev. B 81, 085123 (2010)]; Jianwei Sun, John P Perdew, Michael Seidl; Physical Review B 98 (7), 079903.
  • Re-thinking CO adsorption on transition-metal surfaces: Density-driven error?; Abhirup Patra, Jianwei Sun, John P Perdew; arXiv:1807.05450.
  • Performance of SCAN density functional for a set of ionic liquid ion pairs; Karl Karu, Maksim Mišin, Heigo Ers, Jianwei Sun, Vladislav Ivaništšev; International Journal of Quantum Chemistry 118 (13), e25582.
  • Bonding in the metallic molecular solid α-Gallium; Richard C Remsing, Jianwei Sun, Umesh V Waghmare, Michael L Klein; Molecular Physics, 1-8.
  • Refined description of liquid and supercooled silicon from ab initio simulations; Richard C Remsing, Michael L Klein, Jianwei Sun; Physical Review B 97 (14), 140103.
  • Accurate critical pressures for structural phase transitions of group IV, III-V, and II-VI compounds from the SCAN density functional; Chandra Shahi, Jianwei Sun, John P Perdew; Physical Review B 97 (9), 094111.
  • Enhancing the efficiency of density functionals with a novel iso-orbital indicator; James W. Furness, Jianwei Sun
  • An accurate first-principles treatment of doping-dependent electronic structure of high-temperature cuprate superconductors; James W. Furness, Yubo Zhang, Christopher Lane, Ioana Gianina Buda, Bernardo Barbiellini, Robert S. Markiewicz, Arun Bansil, Jianwei Sun; Communications Physics 1(1)
  • Efficient first-principles prediction of solid stability: Towards chemical accuracy; Yubo Zhang, Daniil A Kitchaev, Julia Yang, Tina Chen, Stephen T Dacek, Rafael A Sarmiento-Pérez, Maguel AL Marques, Haowei Peng, Gerbrand Ceder, John P Perdew, Jianwei Sun; npj Computational Materials 4 (1), 9.

2017

  • PNAS Plus Significance Statements; Abhirup Patra, J Bates, Jianwei Sun, P John Perdew; Proc. Natl Acad. Sci 114, 11577-81.
  • Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality; Abhirup Patra, Jefferson E Bates, Jianwei Sun, John P Perdew; Proceedings of the National Academy of Sciences, 201713320.
  • Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA; Yubo Zhang, Jianwei Sun, John P Perdew, Xifan Wu; Physical Review B 96 (3), 035143.
  • Dependence of the structure and dynamics of liquid silicon on the choice of density functional approximation; Richard C Remsing, Michael L Klein, Jianwei Sun; Physical Review B 96 (2), 024203.
  • Note: the following work was published prior to Dr. Sun joining Tulane as an Assistant Professor.

  • First-Principles Prediction of a Stable Hexagonal Phase of CH3NH3PbI3; Arashdeep Singh Thind, Xing Huang, Jianwei Sun, Rohan Mishra; Chemistry of Materials 29 (14), 6003-6011.
  • MoS2 edges and heterophase interfaces: energy, structure and phase engineering; Songsong Zhou, Jian Han, Jianwei Sun, David J Srolovitz; 2D Materials 4 (2), 025080.
  • Characterization of thin film materials using SCAN Meta-GGA, an accurate nonempirical density functional; Ioana-Gianina Buda, Christopher Lane, Bernardo Barbiellini, Adrienn Ruzsinszky, Jianwei Sun, A Bansil; Scientific reports 7, 44766.
  • Improved metallic surface properties using a new van der Waals density functional; Abhirup Patra, Jianwei Sun, Jefferson Bates, John P Perdew; Bulletin of the American Physical Society 62.
  • Understanding band gaps of solids in generalized Kohn–Sham theory; John P Perdew, Weitao Yang, Kieron Burke, Zenghui Yang, Eberhard KU Gross, Matthias Scheffler, Gustavo E Scuseria, Thomas M Henderson, Igor Ying Zhang, Adrienn Ruzsinszky, Haowei Peng, Jianwei Sun, Egor Trushin, Andreas Görling; Proceedings of the National Academy of Sciences 114 (11), 2801-2806.
  • Accuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian; Arpita Paul, Jianwei Sun, John P Perdew, Umesh V Waghmare; Physical Review B 95 (5), 054111.
  • Density functional theory is straying from the path toward the exact functional; Michael G Medvedev, Ivan S Bushmarinov, Jianwei Sun, John P Perdew, Konstantin A Lyssenko; Science 355 (6320), 49-52.
  • Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA; Yubo Zhang, Jianwei Sun, John P. Perdew, Xifan Wu; Phys. Rev. B 96, 035143.

2016

  • Reference Determinant Dependence of the Random Phase Approximation in 3d Transition Metal Chemistry; JE Bates, PD Mezei, GI Csonka, Jianwei Sun, Adrienn Ruzsinszky; Journal of chemical theory and computation 13 (1), 100-109.
  • Structural and Ferroelectric Properties of Prototypical Ferroelectric Materials: Comparative first-principles investigations; Yubo Zhang, Jianwei Sun, John Perdew, Xifan Wu; Bulletin of the American Physical Society 61.
  • Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation; Haowei Peng, Zeng-Hui Yang, John P Perdew, Jianwei Sun; Physical Review X 6 (4), 041005.
  • Water Oxidation Catalyzed by Cobalt Oxide Supported on the Mattagamite Phase of CoTe2; Ian G McKendry, Akila C Thenuwara, Jianwei Sun, Haowei Peng, John P Perdew, Daniel R Strongin, Michael J Zdilla; ACS Catalysis 6 (11), 7393-7397.
  • Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction; JG Brandenburg, JE Bates, J Sun, JP Perdew; Physical Review B 94 (11), 115144.
  • Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional; Jianwei Sun, Richard C Remsing, Yubo Zhang, Zhaoru Sun, Adrienn Ruzsinszky, Haowei Peng, Zenghui Yang, Arpita Paul, Umesh Waghmare, Xifan Wu, Michael L Klein, John P Perdew; Nature chemistry 8 (9), 831.
  • Communication: Near-locality of exchange and correlation density functionals for 1-and 2-electron systems (vol 144, 191101, 2016); Jianwei Sun, John P Perdew, Zenghui Yang, Haowei Peng; JOURNAL OF CHEMICAL PHYSICS 145 (1).
  • Erratum:“Communication: Near-locality of exchange and correlation density functionals for 1-and 2-electron systems”[J. Chem. Phys. 144, 191101 (2016)]; Jianwei Sun, John P Perdew, Zenghui Yang, Haowei Peng; The Journal of Chemical Physics 145 (1), 019902.
  • Semilocal density functionals and constraint satisfaction; John P Perdew, Jianwei Sun, Richard M Martin, Bernard Delley; International Journal of Quantum Chemistry 116 (11), 847-851.
  • Intensive Atomization Energy: Re-Thinking a Metric for Electronic Structure Theory Methods; John P Perdew, Jianwei Sun, Alejandro J Garza, Gustavo E Scuseria; Zeitschrift für Physikalische Chemie 230 (5-7), 737-742.
  • More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme; Zeng-hui Yang, Haowei Peng, Jianwei Sun, John P Perdew; Physical Review B 93 (20), 205205.
  • Communication: Near-locality of exchange and correlation density functionals for 1-and 2-electron systems; Jianwei Sun, John P Perdew, Zenghui Yang, Haowei Peng; The Journal of Chemical Physics 144 (19), 191101.
  • Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions; Alejandro J Garza, Ireneusz W Bulik, Ana G Sousa Alencar, Jianwei Sun, John P Perdew, Gustavo E Scuseria; Molecular Physics 114 (7-8), 997-1018.
  • The two pillars: density and spin-density functional theories; Alejandro J Garza, Gustavo E Scuseria, Adrienn Ruzsinszky, Jianwei Sun, John P Perdew; Molecular Physics 114 (7-8), 928-931.
  • Near-locality of exchange and correlation density functionals for 1-and 2-electron systems; Jianwei Sun, John P Perdew, Zenghui Yang, Haowei Peng; arXiv:1603.04062.
  • Energetics of MnO2 polymorphs in density functional theory; Daniil A Kitchaev, Haowei Peng, Yun Liu, Jianwei Sun, John P Perdew, Gerbrand Ceder; Physical Review B 93 (4), 045132.
  • Comparative first-principles study of clean-surface properties of metals; Abhirup Patra, Jianwei Sun, John P Perdew; APS Meeting Abstracts.
  • Why density functionals should not be judged primarily by atomization energies; John P Perdew, Jianwei Sun, Adrienn Ruzsinszky, Pál D Mezei, Gábor István Csonka; Periodica Polytechnica Chemical Engineering 60 (1), 2-7.

2015

  • SCAN: An Efficient Density Functional Yielding Accurate Structures and Energies of Diversely-Bonded Materials; Jianwei Sun, Richard C Remsing, Yubo Zhang, Zhaoru Sun, Adrienn Ruzsinszky, Haowei Peng, Zenghui Yang, Arpita Paul, Umesh Waghmare, Xifan Wu, Michael L Klein, John P Perdew; arXiv:1511.01089.
  • Copper-Intercalated Birnessite as a Water Oxidation Catalyst; Akila C Thenuwara, Samantha L Shumlas, Nuwan H Attanayake, Elizabeth B Cerkez, Ian G McKendry, Laszlo Frazer, Eric Borguet, Qing Kang, Michael J Zdilla, Jianwei Sun, Daniel R Strongin; Langmuir 31 (46), 12807-12813.
  • van der Waals bilayer energetics: Generalized stacking-fault energy of graphene, boron nitride, and graphene/boron nitride bilayers; Songsong Zhou, Jian Han, Shuyang Dai, Jianwei Sun, David J Srolovitz; Physical Review B 92 (15), 155438.
  • Understanding the Boron–Nitrogen Interaction and Its Possible Implications in Drug Design; Hao Dong, Wei Li, Jianwei Sun, Shuhua Li, Michael L Klein; The Journal of Physical Chemistry B 119 (45), 14393-14401.
  • SCAN+ rVV10: A promising van der Waals density functional; Haowei Peng, Zeng-Hui Yang, Jianwei Sun, John P Perdew; arXiv:1510.05712.
  • Strongly Constrained and Appropriately Normed Semilocal Density Functional; Jianwei Sun, Adrienn Ruzsinszky, John P Perdew; Physical Review Letters 115 (3), 036402.
  • SCAN: Strongly Constrained and Appropriately Normed Semilocal Density Functional; Jianwei Sun, Adrienn Ruzsinszky, John P Perdew; arXiv:1504.03028.
  • Unitarily Invariant Self-Interaction Corrections to the Uniform Electron Gas; Mark Pederson, Jianwei Sun; APS Meeting Abstracts 1, 24003.
  • Strongly Constrained and Appropriately Normed (SCAN) Meta-Generalized Gradient Approximation for Exchange and Correlation; Jianwei Sun, Adrienn Ruzsinszky, John Perdew; APS Meeting Abstracts 1, 24013.
  • Semilocal density functional obeying a strongly tightened bound for exchange; Jianwei Sun, John P Perdew, Adrienn Ruzsinszky; Proceedings of the National Academy of Sciences 112 (3), 685-689.
  • Paradox of Self-Interaction Correction: How Can Anything So Right Be So Wrong?; John P Perdew, Adrienn Ruzsinszky, Jianwei Sun, Mark R Pederson; Advances In Atomic, Molecular, and Optical Physics 64, 1-14.

2014

  • Accurate, Precise, and Efficient Theoretical Methods To Calculate Anion− π Interaction Energies in Model Structures; Pál D Mezei, Gábor I Csonka, Adrienn Ruzsinszky, Jianwei Sun; Journal of Chemical Theory and Computation 11 (1), 360-371.
  • Adsorption and deposition of Li2O2 on TiC {111} surface; Zhenyu Wang, Jianwei Sun, Yonghong Cheng, Chunming Niu; The Journal of Physical Chemistry Letters 5 (21), 3919-3923.
  • Center for the Computational Design of Functional Layered Materials: A New Energy Frontier Research Center at Temple University; Xiaoxing Xi, John P Perdew, Maria Iavarone, Xifan Wu, Adrienn Ruzsinszky, Jianwei Sun; Bulletin of the American Physical Society 59.
  • Testing the Jacob’s ladder of density functionals for electronic structure and magnetism of rutile VO 2; Bing Xiao, Jianwei Sun, Adrienn Ruzsinszky, John P Perdew; Physical Review B 90 (8), 085134.
  • Gedanken densities and exact constraints in density functional theory; John P Perdew, Adrienn Ruzsinszky, Jianwei Sun, Kieron Burke; The Journal of chemical physics 140 (18), 18A533.
  • First beyond-LSDA density functional satisfying a tight lower bound for exchange; Jianwei Sun, John Perdew, Adrienn Ruzsinszky; Bulletin of the American Physical Society.

2013

  • Testing density functionals for structural phase transitions of solids under pressure: Si, SiO2, and Zr; Bing Xiao, Jianwei Sun, Adrienn Ruzsinszky, Jing Feng, Robin Haunschild, Gustavo E Scuseria, John P Perdew; Physical Review B 88 (18), 184103.
  • Density Functionals that Recognize Covalent, Metallic, and Weak Bonds; Jianwei Sun, Bing Xiao, Yuan Fang, Robin Haunschild, Pan Hao, Adrienn Ruzsinszky, Gábor I Csonka, Gustavo E Scuseria, John P Perdew; Physical Review Letters 111 (10), 106401.
  • Ice phases under ambient and high pressure: Insights from density functional theory; Yuan Fang, Bing Xiao, Jianmin Tao, Jianwei Sun, John P Perdew; Physical Review B 87 (21), 214101.
  • Weak Bonds from a Semilocal Density Functional with the Right Ingredients; Jianwei Sun, Bing Xiao, Yuan Fang, Robin Haunschild, Pan Hao, Adrienn Ruzsinszky, Gabor I Csonka, Gustavo E Scuseria, John P Perdew; arXiv:1303.5688.
  • Chemi-and Physisorption Together from a Semilocal Density Functional: Graphene on Ni (111); Jianwei Sun, Bing Xiao, Adrienn Ruzsinszky, John Perdew; Bulletin of the American Physical Society 58.
  • Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence; Jianwei Sun, Robin Haunschild, Bing Xiao, Ireneusz W Bulik, Gustavo E Scuseria, John P Perdew; The Journal of Chemical Physics 138 (4), 044113.

2012

  • van der Waals interaction as a summable asymptotic series; John P Perdew, Adrienn Ruzsinszky, Jianwei Sun, Stephen Glindmeyer, Gabor I Csonka; Physical Review A 86 (6), 062714.
  • Performance of meta-GGA Functionals on General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions; Pan Hao, Jianwei Sun, Bing Xiao, Adrienn Ruzsinszky, Gábor I Csonka, Jianmin Tao, Stephen Glindmeyer, John P Perdew; Journal of Chemical Theory and Computation 9 (1), 355-363.
  • Structural phase transitions in Si and SiO2 crystals via the random phase approximation; Bing Xiao, Jianwei Sun, Adrienn Ruzsinszky, Jing Feng, John P Perdew; Physical Review B 86 (9), 094109.
  • Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation; Jianwei Sun, Bing Xiao, Adrienn Ruzsinszky; Journal of Chemical Physics 137 (5), 051101.
  • A meta-GGA Made Free of the Order of Limits Anomaly; Adrienn Ruzsinszky, Jianwei Sun, Bing Xiao, Gábor I Csonka; Journal of Chemical Theory and Computation 8 (6), 2078-2087.
  • Effect of orbital-overlap dependence in density functionals; Jianwei Sun, Bing Xiao, Adrienn Ruzsinszky; arXiv:1203.2308.
  • Lattice constants from semilocal density functionals with zero-point phonon correction; Pan Hao, Yuan Fang, Jianwei Sun, Gábor I Csonka, Pier HT Philipsen, John P Perdew; Physical Review B 85 (1), 014111.

2011

  • Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method; Jianwei Sun, Martijn Marsman, Gábor I Csonka, Adrienn Ruzsinszky, Pan Hao, Yoon-Suk Kim, Georg Kresse, John P Perdew; Physical Review B 84 (3), 035117.
  • Erratum: Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry [Phys. Rev. Lett. 103, 026403 (2009)]; John P Perdew, Adrienn Ruzsinszky, Gábor I Csonka, Lucian A Constantin, Jianwei Sun; Physical Review Letters 106 (17), 179902.
  • Improved lattice constants, surface energies, and CO desorption energies from a semilocal density functional; Jianwei Sun, Martijn Marsman, Adrienn Ruzsinszky, Georg Kresse, John P Perdew; Physical Review B 83 (12), 121410.

2010

  • Self-consistent Meta-GGA for Solids, with Application to the CO Adsorption Puzzle; Jianwei Sun, John Perdew, Martijn Marsman, Georg Kresse; APS Meeting Abstracts 1, 28003.
  • Correlation energy of the uniform electron gas from an interpolation between high-and low-density limits; Jianwei Sun, John P Perdew, Michael Seidl; Physical Review B 81 (8), 085123.
  • Revisiting and revising rungs of Jacob’s ladder of density functional theory, with application to problems of molecular adsorption on metal surfaces; Jianwei Sun; Tulane University School of Science and Engineering.

2009

  • Workhorse semilocal density functional for condensed matter physics and quantum chemistry; John P Perdew, Adrienn Ruzsinszky, Gábor I Csonka, Lucian A Constantin, Jianwei Sun; Physical review letters 103 (2), 026403.
  • Density functional study of CO adsorption on d-metal surface using TPSS functional; Jianwei Sun, John Perdew; Bulletin of the American Physical Society 54.
  • Some fundamental issues in ground-state density functional theory: A guide for the perplexed; John P Perdew, Adrienn Ruzsinszky, Lucian A Constantin, Jianwei Sun, Gábor I Csonka; Journal of Chemical Theory and Computation 5 (4), 902-908.
  • Extension to Negative Values of the Coupling Constant of Adiabatic Connection for Interaction-Strength Interpolation; Jianwei Sun; Journal of Chemical Theory and Computation 5 (4), 708-711.

2008

  • Correlation Energy of 3D Spin-Polarized Electron Gas: A Single Interpolation Between High-and Low-Density Limits; Jianwei Sun, John Perdew, Michael Seidl; Bulletin of the American Physical Society 53.

2007

  • Temperature control algorithms in dual control volume grand canonical molecular dynamics simulations of hydrogen diffusion in palladium; Jianwei Sun, Lucy T Zhang; The Journal of chemical physics 127 (16), 164721.