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Publications of Xifan Wu

Updated on 04/05/2024

76. Chunyi Zhang, Marcos Calegari Andrade, Zachary K Goldsmith, Abhinav S Raman, Yifan Li, Pablo Piaggi, Xifan Wu, Roberto Car, Annabella Selloni, “Electrical double layer and capacitance of TiO2 electrolyte interfaces from first principles simulations”, Submitted (2024). (PDF)

75. Fujie Tang, Kefeng Shi, and Xifan Wu, “Exploring the Impact of Ions on Oxygen K-Edge X-ray Absorption Spectroscopy in NaCl Solution using the GW-Bethe-Salpeter-Equation Approach“, The Journal of Chemical Physics 159, 174501 (2023). (PDF)

74. Chunyi Zhang, Shuwen Yue, Athanassios Z. Panagiotopoulos, Michael L. Klein, and Xifan Wu, “Why dissolving salt in water decreases its dielectric permittivity“, Physical Review Letters 131, 076801 (2023) . (PDF) Featured news in Science magazine “Water’s ability to resist an electric field decreases as salinity increases” (2023).

73. Wenfei Li, Qi Ou, Yixiao Chen, Yu Cao, Renxi Liu, Chunyi Zhang, Daye Zheng, Chun Cai, Xifan Wu,
Han Wang, Mohan Chen, and Linfeng Zhang, “DeePKS + ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials”, The Journal of Physical Chemistry A, 126, 9154-9164 (2022). (PDF)

72. Fujie Tang, Xifan Wu, “Theoretical X-ray Absorption Spectroscopy of Liquid Water Using First-Principles Calculations”, Chapter One in Book of Properties of Water from Numerical and Experimental Perspectives CRC Press, 19 October (2022).

71. Renxi Liu, Chunyi Zhang, Xinyuan Liang, Jianchu Liu, Xifan Wu, and Mohan Chen, “Structural and Dynamic Properties of Solvated Hydroxide and Hydronium Ions in Water from Ab Initio Modeling”, The Journal of Chemical Physics 157, 024503 (2022). (PDF)

70. Fujie Tang, Zhenglu Li, Chunyi Zhang, Steven G. Louie, Roberto Car, Diana Y. Qiu, and Xifan Wu, “Many-Body Effects in the X-ray Absorption Spectra of Liquid Water”, Proceedings of the National Academy of Sciences of the United States of America 119, e2201258119 (2022). (PDF)

69. Hongwei Wang, Fujie Tang, Massimiliano Stengel, Hongjun Xiang, Qi An, Tony Low, Xifan Wu, “Convert widespread paraelectric perovskite to ferroelectrics”, Physical Review Letters 128, 197601 (2022). (PDF)

68. Chunyi Zhang, Shuwen Yue, Athanassios Z. Panagiotopoulos, Michael L. Klein, and Xifan Wu, “Dissolving salt is not equivalent to applying a pressure on water”, Nature Communications 13, 822 (2022) . (PDF)

67. Chunyi Zhang, Fujie Tang, Mohan Chen, Jianhang Xu, Linfeng Zhang, Diana Y. Qiu, John P. Perdew, Michael L. Klein, and Xifan Wu, “Modeling liquid water by climbing up Jacob’s ladder in density functional theory facilitated by using deep neural network potentials”, The Journal of Physical Chemistry B, 125, 11444-11456 (2021). Selected as cover of the journal. (PDF)

66. Fujie Tang, Jianhang Xu, Diana Y. Qiu, Xifan Wu, “Nuclear quantum effects on the quasiparticle properties of the chloride anion aqueous solution within the GW approximation”, Physical Review B 104, 035117 (2021). (PDF)

65. Jianhang Xu, Zhaoru Sun, Chunyi Zhang, Mark DelloStritto, Deyu Lu,  Michael L. Klein, and Xifan Wu, “Importance of nuclear quantum effects on the hydration of chloride ion”, Physical Review Materials (Letters) 5, L012801 (2021). (PDF)

64. Jianhang Xu, Chunyi Zhang, Linfeng Zhang, Mohan Chen, Biswajit Santra, and Xifan Wu, “Isotope effects on molecular structures and electronic properties of liquid water via deep potential molecular dynamics based on SCAN functional”, Physical Review B 102, 214113 (2020). ( PDF).

63. Shanshan Yang, Mohan Chen, Yudan Su, Jianhang Xu, Xifan Wu*, and Chuanshan Tian*, “Stabilization of hydroxide ions at the interface of a hydrophobic monolayer on water via reduced proton transfer”, Physical Review Letters 125, 156803 (2020). (PDF)

62. Chunyi Zhang, Linfeng Zhang, Jianhang Xu, Fujie Tang, Biswajit Santra, and Xifan Wu, “Isotope effects in x-ray absorption spectra of liquid water”, Physical Review B 102, 115155 (2020). ( PDF).

61. Jianqing Guo, L. Zhou, A. Zen, A. Michaelides, Xifan Wu, E. Wang, L. Xu, and J. Chen, “Hydration of NH4+ in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics”, Physical Review Letters 125, 106001 (2020). ( PDF).

60. Linfeng Zhang, Mohan Chen, Xifan Wu, Han Wang, Weinan E, and Roberto Car, “Deep neural network for the dielectric response of insulators”, Physical Review B 102, 041121(R) (2020). (PDF)

59. Hongwei Wang, Fujie Tang, Pratikkumar Dhuvad, and Xifan Wu, “Interface enhanced functionalities in oxide superlattices under mechanical and electric boundary conditions”, npj Computational Materials (review) 6, 52 (2020). (PDF)

58. Hsin-Yu Ko, Junteng Jia, Biswajit Santra, Xifan Wu, Roberto Car, and Robert A. DiStasio, Jr. Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance, Journal of Chemical Theory and Computation 16, 3757 (2020). (PDF)

57. Fujie Tang, Xuanyuan Jiang, Hsin-Yu Ko, Jianhang Xu, Mehmet Topsakal, Guanhua Hao, Alpha T. N’Diaye, Peter A. Dowben, Deyu Lu, Xiaoshan Xu, and Xifan Wu, Probe Ferroelectricity by X-ray Absorption Spectroscopy in Molecular Crystal, Physical Review Materials 4, 034401 (2020) (PDF)

56. Mark DelloStritto, Jianhang Xu, Xifan Wu, Michael L. Klein, Aqueous solvation of the chloride ion revisited with density functional theory: impact of correlation and exchange approximations, Physical Chemistry Chemical Physics 22, 10666 (2020). (PDF)

55. Tatsuhiko Ohto, Mayank Dodia, Jianhang Xu, Sho Imoto, Fujie Tang, Frederik Zysk, Thomas D. Kuhne, Yasuteru Shigeta, Mischa Bonn, Xifan Wu, and Yuki Nagata, Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water-Air Interface, The Journal of Physical Chemistry Letters 10, 4914 (2019). (PDF)

54. Jianhang Xu, Mohan Chen, Cui Zhang, and Xifan Wu, First-principles studies of the infrared spectra in liquid water from a systematically improved description of H-bond network, Physical Review B 99, 205123 (2019). (PDF)

53. Liying Zhou, Jianhang Xu, Limei Xu, and Xifan Wu, Importance of van der Waals effects on the hydration of metal ions from the Hofmeister series, The Journal of Chemical Physics 150, 124505 (2019). (PDF)

52. Kishan Sinha, Haohan Wang, Xiao Wang, Liying Zhou, Yuewei Yin, Wenbin Wang, Xuemei Cheng, David J Keavney, Huibo Cao, Yaohua Liu, Xifan Wu, and Xiaoshan Xu, Tuning the Neel Temperature of Hexagonal Ferrites by Structural Distortion, Physical Review Letters 121, 237203 (2018). (PDF)

51. Zhaoru Sun, Lixin Zheng, Mohan Chen, Michael L. Klein, Francesco Paesani, and Xifan Wu, Electron-hole theory of the effect of quantum nuclei on the X-ray absorption spectra of liquid waterPhysical Review Letters 121, 137401 (2018). (PDF)

50. Daesu Lee, Hongwei Wang, Brenton A. Noesges, Thaddeus Asel, Jinbo Pan, Qimin Yan, Leonard Brillson, Xifan Wu, and Chang-Beom Eom, Identification of a functional point defect in SrTiO3,  Physical Review Materials 2, 060403 (R) (2018). (PDF)

49. Lixin Zheng, Mohan Chen, Zhaoru Sun, Hsin-Yu Ko, Biswajit Santra, Pratikkumar Dhuvad, and Xifan Wu, Structural, Electronic, and Dynamical Properties of Liquid Water by ab initio Molecular Dynamics based on SCAN Functional within the Canonical EnsembleThe Journal of Chemical Physics 148, 164505 (2018). (PDF)

48. Mohan Chen, Lixin Zheng, Biswajit Santra, Hsin-Yu Ko, Robert A. DiStasio Jr., Michael L. Klein, Roberto Car, and Xifan Wu, Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer, Nature Chemistry 10, 413 (2018). See News and Views in Nature Chemistry, Sticky when wet and News in Chemistryworld by Royal Society of Chemistry, Simulations solve 200-year-old ionic mystery of water.

47. Huaze Shen, Mohan Chen, Zhaoru Sun, Limei Xu, Enge Wang and Xifan Wu, Signature of the hydrogen-bonded environment of liquid water in X-ray emission spectra from first-principles calculations,  Frontiers of Physics 13, 138204 (2018). (PDF)

46. P. Giannozzi, O. Andreussi, T. Brummec, O. Bunaud,…, X. Wu, S. Baroni, Advanced capabilities for materials modelling with Quantum ESPRESSOJournal of Physics: Condensed Matter 29, 465901 (2017). (PDF)

45. Mohan Chen, Hsin-Yu Ko, Richard C. Remsing, Marcos F. Calegari Andrade, Biswajit Santra, Zhaoru Sun, Annabella Selloni, Roberto Car, Michael L. Klein, John P. Perdew and Xifan Wu, Ab initio theory and modeling of waterProceedings of the National Academy of Sciences 114, 10846 (2017). (PDF)

44. Zhaoru Sun, Mohan Chen, Lixin Zheng, Jianping Wang, Biswajit Santra, Huaze Shen, Limei Xu, Wei Kang, Michael L. Klein and Xifan Wu, X-ray absorption of liquid water by advanced ab initio methodsPhysical Review B 96, 104202 (2017). (PDF)

43. Hongwei Wang, Lixin He, Hong Jiang, Cameron Steele and Xifan Wu, Electronic origin of the spin-phonon coupling effect in transition-metal perovskites, Physical Review B 96, 075121 (2017). (PDF)

42. 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,  Physical Review B 96, 035143 (2017). (PDF)

41. Kishan Sinha, Yubo Zhang, Xuanyuan Jiang, Hongwei Wang, Xiao Wang, Xiaozhe Zhang, Philip J. Ryan, Jong-Woo Kim, John Bowlan, Dmitry A. Yarotski, Yuelin Li, Anthony D. DiChiara, Xuemei Cheng, Xifan Wu and Xiaoshan Xu, Effects of biaxial strain on the improper multiferroicity in h-LuFeO3 films studied using the restrained thermal expansion method, Physical Review B 95, 094110 (2017). (PDF)

40. Jianwei Sun, Richard C. Remsing, Yubo Zhang, Zhaoru Sun, Adrienn Ruzsinszky, Haowei Peng, Zenghui Yang, Arpita Paul, Umesh Waghmare, Xifan Wu, Michael L. Klein and John P. Perdew, Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional, Nature Chemistry 8, 831 (2016).

39. Hongwei Wang, Jianguo Wen, Dean J. Miller, Q. Zhou, Ho Nyung Lee, Karin M. Rabe and Xifan Wu, Stabilization of Highly Polar BiFeO3-like Structure: A New Interface Design Route for Enhanced Ferroelectricity in Artificial Perovskite Superlattices, Physical Review X 6, 011027 (2016) [PDF]. See related Viewpoint in Physics, When One Plus One is More than Two by Javier Junquera.

38. Dominic Imbrenda, Dongyue Yang, Hongwei Wang, Andrew R. Akbashev, Leila Kasaei, Bruce A. Davidson, Xifan Wu, Xiaoxing Xi and Jonathan E. Spanier, Surface- and strain-tuning of the optical dielectric function in epitaxially grown CaMnO3, Applied Physics Letters 108, 082902 (2016). (PDF)

37. D. Lee, H. Lu, Y. Gu, S.-Y. Choi, S.-D. Li, S. Ryu, T. R. Paudel, K. Song, E. Mikheev, S. Lee, S. Stemmer, D. A. Tenne, S. H. Oh, E. Y. Tsymbal, X. Wu, L.-Q. Chen, A. Gruverman, C. B. Eom, Emergence of room-temperature ferroelectricity at reduced dimensions, Science 349, 1314 (2015).

36. X. Z. Lu, Xifan Wu and H. J. Xiang, General microscopic model of magnetoelastic coupling from first principles, Physical Review B 91, 100405(R) (2015) . (PDF)

35. Arindam Bankura, Biswajit Santra, Robert A. DiStasio Jr., Charles W. Swartz, Michael L. Klein, Xifan Wu, A Systematic Study of Chloride Ion Solvation in Water using van der Waals Inclusive Hybrid Density Functional Theory, Molecular Physics 113, 2842 (2015). (PDF)

34. Hongwei Wang, Lixin He, and Xifan Wu, Room temperature multiferroism in CaTcO3 by interface engineering, Computational Materials Science 96,171 (2015). (PDF)

33. Robert A. DiStasio Jr., Biswajit Santra, Zhaofeng Li, Xifan Wu and Roberto Car, The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water, The Journal of Chemical Physics, 141, 084502 (2014) . (PDF)

32. Hongwei Wang, Igor V. Solovyev, Wenbin Wang, Xiao Wang, Philip J. Ryan, David J. Keavney, Jong-Woo Kim, Thomas Z. Ward, Leyi Zhu, Jian Shen, X. M. Cheng, Lixin He, Xiaoshan Xu, and Xifan Wu, Structural and electronic origin of the magnetic structures in hexagonal LuFeO3, Physical Review B, 90, 014436 (2014) . (PDF)

31. Charles Swartz and Xifan Wu, Ab initio studies of ionization potentials of hydrated hydroxide and hydronium, Physical Review Letters 111, 087801 (2013). (PDF)

30. Hongwei Wang, Lixin He and Xifan Wu, Interface enhancement of spin-polar phonon coupling in perovskite multiferroic superlattices, Europhysics Letters 100, 17005 (2012). (PDF)

29. Charles Swartz and Xifan Wu, Modeling functional piezoelectricity in perovskite superlattices with competing instabilities, Physical Review B 85, 054102 (2012). (PDF)

28. Wenbin Wang, Hongwei Wang, Xiaoying Xu, Leyi Zhu, Lixin He, Elizabeth Wills, Xuemei Cheng, David J. Keavney, Jian Shen, Xifan Wu and Xiaoshan Xu, Crystal field splitting and optical band gap of hexagonal LuFeO3 filmsApplied Physics Letters 101, 241907 (2012). (PDF)

27. Lingzhu Kong, Xifan Wu and Roberto Car, Roles of quantum nuclei and inhomogeneous screening in the x-ray absorption spectra of water and ice, Physical Review B 86, 134203 (2012). (PDF)

26. Jia Chen, Xifan Wu and Annabella Selloni, Electronic structure and bonding properties of cobalt oxide in the spinel structure, Physical Review B 83, 245204 (2011). (PDF)

25. Xifan Wu, Karin M. Rabe, David Vanderbilt, Interfacial enhancement of ferroelectricity in CaTiO3/BaTiO3 superlattices, Physical Review B 83, 020104 (2011). (PDF)

24. Wei Chen, Xifan Wu, Roberto Car, X-ray absorption signatures of the molecular environment in water and ice, Physical Review Letters 105, 017802 (2010). (PDF)

23. Xifan Wu, Eric J. Walter, Andrew M. Rappe, Roberto Car and Annabella Selloni, Hybrid density functional calculations of the band gap of GaxIn1-xN, Physical Review B 80, 115201 (2009). (PDF)

22. Xifan Wu, Annabella Selloni, and Roberto Car, Order N implementation of exact exchange in extended insulating systemPhysical Review B 79, 085102 (2009) [PDF] (Editors’ Suggestions and selected for synopsis in Physics).

21. Xifan Wu, Massimiliano Stengel, Karin M. Rabe, and David Vanderbilt, Predicting polarization and nonlinear dielectric response of arbitrary perovskite superlattice sequencePhysical Review Letters 101, 087601 (2008) [PDF] (Editors’ Suggestions).

20. Xifan Wu, Oswaldo Dieguez, Karin M. Rabe, and David Vanderbilt, Wannier-based defnition of layer polarizations in perovskite superlattices, Physical Review Letters 97, 107602 (2006). (PDF)

19. Xifan Wu and David Vanderbilt, Theory of hypothetical ferroelectric superlattices incorporating head-to-head and tail-to-tail 180 degree domain walls, Physical Review B 73, 020103(R) (2006).(PDF)

18. Gabriel Bester, Alex Zunger, Xifan Wu, and David Vanderbilt, Effect of linear and non-linear piezoelectricity on the electronic properties of InAs/GaAs quantum dots, Physical Review B 74, 081305 (2006). (PDF)

17. Gabriel Bester, Xifan Wu, Alex Zunger, and David Vanderbilt, Importance of second-order piezoelectric effects in zincblende semiconductors, Physical Review Letters 96, 187602 (2006).(PDF)

16. Xifan Wu, David Vanderbilt, and D. R. Hamann, Systematic treatment of displacements, strains and electric fields in density-functional perturbation theory, Physical Review B 72, 035105 (2005).(PDF)

15. D. R. Hamann, Xifan Wu, Karin M. Rabe, and David Vanderbilt, Metric tensor formulation of strain in density-functional perturbation theoryPhysical Review B 71, 035117 (2005) [PDF].

Undergraduate Research Publications

14. X. Wu, H. Luo, H. Luo, Y. Liu, T. Yang, X. Leng, L. Qiu and S. Ding, Peak effect of La0.9Pr0.1Ba2Cu2.62Al0.38O7-y, single crystal, Superconductor Science and Technology 15, 385 (2002).

13. H. Luo, X. Wu, C. M. Lee, T. Yang, X. Leng, Y. Liu, L. Qiu, H. Luo, Z. Wang, and S. Ding, AC losses of superconductor MgB2, Superconductor Science and Technology 15, 370 (2002).

12. H. Luo, X. Wu, J. Shi, S. Ding, A study of the memory effect in ultra-pure YBa2Cu3O6.993, Superconductor Science and Technology 15, 917 (2002).

11. X. Wu, H. Luo, S. Ding, Y. Zhang, T. Yang, Y. Liu and Z. Wang, Study of history effect of vortex matter by AC susceptibility, Journal of Superconductivity, 14, 501 (2001).

10. S. Ding, X. Wu, Z. Wang, H. Luo, Historical dip effect, Physica C 364-365, 416 (2001).

9. S. Ding and X. Wu, Peak, dip and history effects of vortex matter, International Journal of Modern Physics B 15, 1213 (2001).

8. Y. Zhang, H. Luo, X. Wu, and S. Ding, Effect of flux creep on Ic measurement of electric transport, Superconductor Science and Technology, 14, 346 (2001).

7. S. Ding, Y. Liu, X. Wu, F. Lin, Z. Wang and L. Qiu, The effect of the geometric factor on the V-I curve of Tl2212 film, Journal of Physics: Condensed Matter, 13, 6509 (2001).

6. H. Luo, S. Ding, X. Wu, Z. Wang, H. Luo, The numerical study of influence of flux creep on AC losses in superconductors, Journal of Superconductivity, 14, 631 (2001).

5. Y. Zhang, Z. Wang, H. Luo, X. Wu, H. Luo, Z. Xu, and S. Ding, Study of the relationship between the V-I curve and the flux dynamics in superconductors, Journal of Physics: Condensed Matter, 13, 2583 (2001).

4. X. Wu, S. Ding, P. Zhang, Y. Zhang, F. Lin, H. Luo, L. Qiu, X. Yao and G. Gu, Distribution of barriers of vortex matter at different temperature in single crystal Bi2212, Physica C, 333, 207 (2000).

3. X. Wu, S. Ding, P. Zhang, F. Lin, Y. Zhang and Z. Wang, The dip effect in ac susceptibility from bulk pinning, Physica C, 341-348 , 1287 (2000).

2. P. Zhang, S. Ding, X. Wu, L. Qiu, Z. Wang, C. Ren, S. A. Aruna, X. Yao, and J. Shi, Numerical calculation of the dip effect in high-Tc single crystals from bulk pinning, Physical Review B, 62, 5374 (2000).

1. Y. Zhang, S. Ding, X. Wu, Q. Ding, F. Lin, H. Luo, L. Qiu, Z. Wang and Z. Xu, The effects of field and temperature on V-I curve for Ag-Bi2223 tape, Physica C, 341-348, 1241 (2000).