Publications

Updated 6/4/2018

  1. G. Antonius and S. G. Louie, “Temperature-Induced Topological Phase Transitions: Promoted versus Suppressed Nontrivial Topology,” Phys. Rev. Lett. 117, 246401 (2016).
  2. F. H. da Jornada, D. Y. Qiu, and S. G. Louie, “Non-uniform sampling schemes of the brillouin zone for many-electron perturbation theory calculations in reduced dimensionality,” Phys. Rev. B 95, 035109 (2017).
  3. H. Cao, Z. Yu, P. Lu, and L.-W. Wang, “Fully converged plane-wave-based self-consistent GW calculations of periodic solids,” Phys. Rev. B 95, 035139 (2017).
  4. T. Rangel, S. M. Hamed, F. Bruneval, and J. B. Neaton, “An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation,” J. Chem. Phys. 146, 194108 (2017).
  5. D. Y. Qiu, F. H. da Jornada, S. G. Louie, “Environmental Screening Effects in 2D Materials: Renormalization of the Bandgap, Electronic Structure, and Optical Spectra, of Few-Layer Black Phosphorus,” Nano Lett. 17, 4706 (2017).
  6. T. Cao, F. Zhao, S. G. Louie, “Topological Phases in Graphene Nanoribbons: Junction States, Spin Centers, and Quantum Spin Chains,” Phys. Rev. Lett. 119, 076401 (2017).
  7. V. Vlcek, E. Rabani, D. Neuhauser, and R. Baer, “Stochastic GW Calculations for Molecules,” J Chem Theory Comput. 2017, 13(10), 4997-5003 (2017).
  8. M. Sakurai, J. R. Chelikowsky, S. G. Louie, and S. Saito, “Quasiparticle energies and dielectric functions of diamond polytypes,” Phys. Rev. Mat. 1, 054603 (2017).
  9. J. Deslippe, F. H. da Jornada, D. Vigil-Fowler, T. Barnes, T. Kurth, and S. G. Louie, “Preparing an Excited-State Materials Application for Exascale,” Published in “Exascale Scientific Applications: Programming Approaches for Scalability, Performance, and Portability,” Chapman and Hall/CRC, (2017).
  10. L. Ju, L. Wang, T. Cao, T. Taniguchi, K. Watanabe, J. Hone, S. G. Louie, F. Rana, J. Park, F. Wang, and P. L. McEuen, “Tunable Excitons in Bilayer Graphene,” Science, 358, 907 (2017).
  11. S. Refaely-Abramson, F. H. da Jornada, S. G. Louie, J. B. Neaton, “Origins of Singlet Fission in Solid Pentacene from an ab initio Green’s Function Approach,” Phys. Rev. Lett. 119, 26 (2017).
  12. T. Rangel, A. Rinn, S. Sharifzadeh, F. H. da Jornada, A. Pick, S. G. Louie, G. Witte, L. Kronik, J. B. Neaton, and S. Chatterjee, “Low-lying excited states in crystalline perylene,” Proceedings of the National Academy of Sciences of the United States of America, 115, 284 (2018).
  13. W. Hu, M. Shao, A. Cepellotti, F. H. da Jornada, L. Lin, K. Thicke, C. Yang, and S. G. Louie, “Accelerating Optical Absorption Spectra and Exciton Energy Computation for Nanosystems via Interpolative Separable Density Fitting,” Submitted (2018).
  14. Y. Sakai, J. R. Chelikowsky, and M. L. Cohen, “Simulating the effect of boron doping in superconducting carbon,” Phys. Rev. B 97, 054501 (2018).
  15. B. D. Folie, J. B. Haber, S. Refaely-Abramson, J. B. Neaton, and N. S. Ginsberg, “Long-Lived Correlated Triplet Pairs in a π-Stacked Crystalline Pentacene Derivative,” J. Am. Chem. Soc., 2018, 140(6), 2326-2335 (2018).
  16. G. Antonius, D. Y. Qiu, S. G. Louie, “Orbital Symmetry and the Optical Response of Single-Layer MX Monochalcogenides,” Nano Lett. 18, 1925 (2018).
  17. T. Cao, M. Wu, S. G. Louie, “Unifying Optical Selection Rules for Excitons in Two Dimensions: Band Topology and Winding Numbers,” Phys. Rev. Lett. 120, 087402 (2018).
  18. V. Vlcek, E. Rabani, and D. Neuhauser, “Quasiparticle Spectra from Molecules to Bulk,” Phys. Rev. Mat. 2, 030801 (2018).
  19. Y. Sakai, J. R. Chelikowsky, and M. L. Cohen, “Magnetism in amorphous carbon: a first-principles study,” Phys. Rev. Mater., submitted (2018).
  20. S. Refaely-Abramson, D. Y. Qiu, S. G. Louie, and J. B. Neaton, “Defect-induced modification of low-lying excitons and valley selectivity in monolayer transition metal dichalcogenides,” Submitted (2018).
  21. M. Shao, F. H. da Jornada, L. Lin, C. Yang, J. Deslippe, S. G. Louie, “A structure preserving Lanczos algorithm for computing the optical absorption spectrum,” SIAM J. Matrix Anal. and Appl., In Press (2018).
  22. V. Vlcek, R. Baer, E. Rabani, and D. Neuhauser, “Simple eigenvalue-self-consistent Delta-GW0”, Phys. Rev. X, Submitted (2018).
  23. V. Vlcek, W. Li, D. Neuhauser, R. Baer, E. Rabani, “Turbo-boosting GW beyond 10,000 electrons using fractured stochastic orbitals,” Submitted (2018).
  24. J. R. Chelikowsky, “Extending the Scale with Real-space Methods for the Electronic Structure,” Handbook of Materials Modeling. Volume 1 Methods: Theory and Modeling, Eds. W. Andreoni and S. Yip, Springer, in press (2018).
  25. W. Gao, L. Hung, S. Ogut and J. R. Chelikowsky, “First principles study of the stability, electronic structure, and optical absorption of small BN-based diamondoids,” Phys. Chem. Chem. Phys., submitted (2018).
  26. J. R. Chelikowsky, “Emergence of Functionalized Properties in Semiconductor Nanostructures,” Handbook of Materials Modeling. Volume 2 Applications: Current and Emerging Materials, Eds. W. Andreoni and S. Yip, Springer, in press (2018).