Hong-Zhou Ye

Hong-Zhou Ye

Postdoc fellow @ Columbia | Incoming Assistant Professor @ UMD Chemistry & IPST | MIT Chemistry Ph.D.

Publications

Preprints

  1. H.-Z. Ye, and T. C. Berkelbach, “CO Adsorption on the Surface of MgO from Periodic Coupled-Cluster Theory with Local Natural Orbitals: Adding to the consensus”, arXiv:2309.14651, 2023 (link)
  2. H.-Z. Ye, and T. C. Berkelbach, “Ab initio surface chemistry with chemical accuracy”, arXiv:2309.14640, 2023 (link)
  3. J. S. Kurian, H.-Z. Ye, A. Mahajan, T. C. Berkelbach, and S. Sharma, “Toward linear scaling auxiliary field quantum Monte Carlo with local natural orbitals”, arXiv:2308.12430, 2023 (link)
  4. Y. H. Liang, H.-Z. Ye, and T. C. Berkelbach, ““Can spin-component scaled MP2 achieve kJ/mol accuracy for cohesive energies of molecular crystals?””, arXiv:2307.14514, 2023 (link)
  5. Z.-H. Cui, J. Yang, J. Tölle, H.-Z. Ye, H. Zhai, R. Kim, X. Zhang, L. Lin, T. C. Berkelbach, and G. K.-L. Chan, ““Ab initio quantum many-body description of superconducting trends in the cuprates””, arXiv:2306.16561, 2023 (link)
  6. H.-Z. Ye, and T. Van Voorhis, “Self-consistent Møller-Plesset Perturbation Theory For Excited States”, arXiv:2008.10777, 2020 (link)

Peer-reviewed articles

  1. M. Chen, J. Lee, H.-Z. Ye, T. C. Berkelbach, D. R. Reichman, and T. E. Markland, “Data-efficient machine learning potentials from transfer learning of periodic correlated electronic structure methods: liquid water at AFQMC, CCSD, and CCSD(T) accuracy”, J. Chem. Theory Comput. 19, 4510, 2023
  2. T. Saito, M. R. Hill, S.-X. L. Luo, H.-Z. Ye, T. Van Voorhis, and J. A. Johnson, “Converting commodity polyolefins to electronic materials through borane-catalyzed alkene isomerization”, J. Am. Chem. Soc. 157, 23010, 2022
  3. T. Goldzak, X. Wang, H.-Z. Ye, and T. C. Berkelbach, “Accurate thermochemistry of covalent and ionic solids from spin-component-scaled MP2”, J. Chem. Phys. 157, 174112, 2022
  4. S. J. Bintrim, T. C. Berkelbach, and H.-Z. Ye, “Integral-direct Hartree-Fock and Møller-Plesset Perturbation Theory for Periodic Systems with Density Fitting: Application to the Benzene Crystal”, J. Chem. Theory Comput. 18, 5374, 2022
  5. V. A. Neufeld, H.-Z. Ye, and T. C. Berkelbach, “Ground-state properties of metallic solids from ab initio coupled-cluster theory”, J. Phys. Chem. Lett. 13, 7497, 2022
  6. J. Jiang, H.-Z. Ye, K. Nauta, T. Van Voorhis, T. W. Schmidt, and R. W. Field, “Diabatic valence-hole states in the C molecule: Putting Humpty Dumpty together again”, J. Phys. Chem. A 126, 3090, 2022
  7. H.-Z. Ye, and T. C. Berkelbach, “Correlation-consistent Gaussian basis sets for solids made simple”, J. Chem. Theory Comput. 18, 1595, 2022
  8. H.-Z. Ye, and T. C. Berkelbach, “Tight distance-dependent estimators for screening two-center and three-center short-range Coulomb integrals over Gaussian basis functions”, J. Chem. Phys. 155, 124106, 2021
  9. H.-Z. Ye, H. K. Tran, and T. Van Voorhis, “Accurate electronic excitation energies in full-valence active space via Bootstrap Embedding”, J. Chem. Theory Comput. 17, 3335, 2021
  10. H.-Z. Ye, and T. C. Berkelbach, “Fast periodic Gaussian density fitting by range separation”, J. Chem. Phys. 154, 131104, 2021
  11. H. K. Tran, H.-Z. Ye, and T. Van Voorhis, “Bootstrap Embedding with an unrestricted mean-field bath”, J. Chem. Phys. 153, 214104, 2020
  12. H.-Z. Ye, H. K. Tran, and T. Van Voorhis, “Bootstrap Embedding for large molecular systems”, J. Chem. Theory Comput. 16, 5035, 2020
  13. Y. Liu, H.-Z. Ye, K. M. Diederichsen, T. Van Voorhis, and T. A. Hatton, “Electrochemical mediated carbon dioxide separation with quinone chemistry in salt-concentrated aqueous media”, Nat. Commun. 11, 2278, 2020
  14. N. Gallagher, H.-Z. Ye, S. Feng, J. Lopez, Y. G. Zhu, T. Van Voorhis, Y. Shao-Horn, and J. A. Johnson, “”, “An N-heterocyclic carbene derived distonic radical cation”. Angew. Chem. Int. Ed. 59, 1, 2020
  15. N. J. Oldenhuis, K. P. Qin, S. Wang, H.-Z. Ye, E. A. Alt, A. P. Willard, T. Van Voorhis, S. L. Craig, and J. A. Johnson, “”, “Photoswitchable sol‐gel transitions and catalysis mediated by polymer networks with coumarin‐decorated Cu24L24 metal‐organic cages as junctions”. Angew. Chem. Int. Ed. 59, 2784, 2020
  16. H.-Z. Ye, and T. Van Voorhis, “Atom-based Bootstrap Embedding for molecules”, J. Phys. Chem. Lett. 10, 6368, 2019
  17. H.-Z. Ye, N. D. Ricke, H. K. Henry, and T. Van Voorhis, “Bootstrap Embedding for molecules”, J. Chem. Theory Comput. 15, 4497, 2019
  18. Y. He, F. M. Benedetti, S. Lin, C. Liu, Y. Zhao, H.-Z. Ye, T. Van Voorhis, M. Grazia DeAngelis, T. M. Swager, and Z. P. Smith, “Polymers with side chain porosity for ultrapermeable and plasticization resistant materials for gas separations”, Adv. Mat. 31, 1807871, 2019
  19. H.-Z. Ye, and T. Van Voorhis, “Half-projected σ self-consistent field for electronic excited states”, J. Chem. Theory Comput. 15, 2954, 2019
  20. M. J. MacLeod, A. J. Goodman, H.-Z. Ye, H. V.-T. Nguyen, T. Van Voorhis, and J. A. Johnson, “Robust gold nanorods with bidentate NHC-thiolate ligands”, Nat. Chem. 11, 57, 2019
  21. H.-Z. Ye, M. Welborn, N. D. Ricke, and T. Van Voorhis, “Incremental Embedding: a density matrix embedding scheme for molecules”, J. Chem. Phys. 149, 194108, 2018
  22. H.-Z. Ye, M. Welborn, N. D. Ricke, and T. Van Voorhis, “σ-SCF: a direct energy-targeting method to mean-field excited states”, J. Chem. Phys. 147, 214104, 2017
  23. N. D. Ricke, M. Welborn, H.-Z. Ye, and T. Van Voorhis, “Performance of Bootstrap Embedding for long-range interactions and 2D systems”, Mol. Phys. 115, 2242, 2017
  24. H.-Z. Ye, C. Sun, and H. Jiang, “Monte-Carlo simulations of spin-crossover phenomena based on a vibronic Ising-like model with realistic parameters”, Phys. Chem. Chem. Phys. 17, 6801, 2015