C2SEPEM - Center for Computational Study of Excited-State Phenomena in Energy Materials


Updated 4/19/2020

  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. Y. Sakai, J. R. Chelikowsky, and M. L. Cohen, “Simulating the effect of boron doping in superconducting carbon,” Phys. Rev. B 97, 054501 (2018).
  14. 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).
  15. G. Antonius, D. Y. Qiu, S. G. Louie, “Orbital Symmetry and the Optical Response of Single-Layer MX Monochalcogenides,” Nano Lett. 18, 1925 (2018).
  16. 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).
  17. V. Vlcek, E. Rabani, and D. Neuhauser, “Quasiparticle Spectra from Molecules to Bulk,” Phys. Rev. Mat. 2, 030801 (2018).
  18. 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. & Appl. 39 (2), 683 (2018).
  19. 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,” Computational Science – ICCS 2018. ICCS 2018. Lecture Notes in Computer Science, vol 10861. Springer, Cham. (2018).
  20. W. Gao, L. Hung, S. Ogut and J. R. Chelikowsky, “The stability, electronic structure, and optical absorption of boron-nitride diamondoids predicted with first-principles calculations,” Phys. Chem. Chem. Phys. 20, 19188 (2018).
  21. Y. Sakai, J. R. Chelikowsky, and M. L. Cohen, “Magnetism in amorphous carbon: a first-principles study,” Phys. Rev. Mat., 2, 074403 (2018).
  22. V. Vlcek, R. Baer, E. Rabani, and D. Neuhauser, “Simple Eigenvalue-self-consistent Delta-GW0,” J. Chem. Phys. 149, 174107 (2018).
  23. 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,” Phys. Rev. Lett. 121, 167402 (2018).
  24. V. Vlcek, W. Li, R. Baer, E. Rabani, and D. Neuhauser, “Swift GW Beyond 10,000 Electrons Using Fractured Stochastic Orbitals,” Phys. Rev. B 98, 075107 (2018).
  25. W. Gao and J. R. Chelikowsky, “Accuracy of Partial Core Corrections using Fourier Transforms in Pseudopotential-Density Functional Theory,” J. Chem. Theory and Comp. 14, 6515 (2018).
  26. M. Chen, D. Neuhauser, R. Baer, and E. Rabani, “Overlapped Embedded Fragment Stochastic Density Functional Theory for Covalently Bonded Materials,” J. Chem. Phys. 150, 034106 (2019).
  27. M. del Ben, F. H. da Jornada, A. Canning, N. Wichmann, K. Raman, R. Sasanka, C. Yang, S. G. Louie, and J. Deslippe, “Large Scale GW Calculation on Pre-Exascale HPC Systems,” Compt. Phys. Comm. 235, 187 (2019).
  28. M. I. B. Utama, H. Kleemann, W. Y. Zhao, C. S. Ong, F. H. Da Jornada, D. Y. Qiu, H. Cai, H. Li, R. Kou, S. H. Zhao, S. Wang, K. Watanabe, T. Taniguchi, S. Tongay, A. Zettl, S. G. Louie, and F. Wang, “A dielectric-defined lateral heterojunction in a monolayer semiconductor,” Nature Electronics 2, 60 (2019).
  29. Y. Aoki, M. Sakurai, S. Coh, J.R. Chelikowsky, S.G. Louie, M.L. Cohen, and S. Saito, “Insulating titanium oxynitride for visible light photocatalysis,” Phys. Rev. B 99, 075203 (2019).
  30. L. Guo, M. Wu, T. Cao, D. M. Monahan, Y.-H. Lee, S. G. Louie, and G. R. Fleming, “Exchange-driven intravalley mixing of excitons in monolayer transition metal dichalcogenides,” Nature Physics 15, 228 (2019).
  31. R. Gayatri, C. Yang, T. Kurth, J. Deslippe, “A Case Study for Performance Portability Using OpenMP 4.5,” In: Chandrasekaran S., Juckeland G., Wienke S. (eds) Accelerator Programming Using Directives. WACCPD 2018. Lecture Notes in Computer Science, vol 11381. Springer, Cham (2019).
  32. M. del Ben, F. H. da Jornada, G. Antonius, S. G. Louie, T. Rangel and A. Canning, “Static Subspace Approximation for the Evaluation of G0W0 Quasiparticle Energies within a Sum-over-Bands Approach,” Phys. Rev. B 99, 125128 (2019).
  33. S. R. Ellis, D. R. Dietze, T. Rangel, F. Brown-Altvater, J. B. Neaton, and R. A. Mathies, “Resonance Raman Characterization of Tetracene Monomer and Nanocrystals: Excited State Lattice Distortions with Implications for Efficient Singlet Fission,” J. Phys. Chem. A 123, 3863 (2019).
  34. Z. Li, G. Antonius, M. Wu, F. H. da Jornada, and S. G. Louie, “Electron-Phonon Coupling from Ab Initio Linear-Response Theory within the GW Method: Correlation-Enhanced Interactions and Superconductivity in Ba1-xKxBiO3,” Phys. Rev. Lett. 122, 186402 (2019).
  35. M. Wu, Z. Li, T. Cao, and S. G. Louie, “Physical origin of giant excitonic and magneto-optical responses in two-dimensional ferromagnetic insulators,” Nature Communications 10, 2371 (2019).
  36. Z.-F. Liu, F. H. da Jornada, S. G. Louie and J. B. Neaton, “Accelerating GW-Based Energy Level Alignment Calculations for Molecule–Metal Interfaces Using a Substrate Screening Approach,” J. Chem. Theory Comput. 15, 4218 (2019).
  37. 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, p. 499 (2109).
  38. 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, p. 661 (2019).
  39. T. Y. Takeshita, W. Dou, D. G. A. Smith, W. A. de Jong, R. Baer, D. Neuhauser, and E. Rabani, “Stochastic Resolution of Identity Second-Order Matsubara Green’s Function Theory,” J. Chem. Phys., 151, 044114 (2019).
  40. C. K. Yong, M. I. B. Utama, C. S. Ong, T. Cao, E. C. Regan, J. Horng, Y. Shen, H. Cai, K. Watanabe, T. Taniguchi, S. Tongay, H. Deng, A. Zettl, S. G. Louie, and F. Wang, “Valley-dependent Exciton Fine Structure and Autler-Townes Doublets from Berry Phases in Monolayer MoSe2,” Nature Materials, 18, 1065 (2019).
  41. S. Barja, S. Refaely-Abramson, B. Schuler, D. Y. Qiu, A. Pulkin, S. Wickenburg, H. Ryu, M. M. Ugeda, C. Kastl, C. Chen, C. Hwang, A. Schwartzberg, S. Aloni, S.-K. Mo, D. F. Ogletree, M. F. Crommie, O. V. Yazyev, S. G. Louie, J. B. Neaton and A. Weber-Bargioni, “Identifying substitutional oxygen as a prolific point defect in monolayer 2D transition metal dichalcogenides,” Nature Communications, 10, 3382 (2019).
  42. B. Schuler, D. Y. Qiu, S. Refaely-Abramson, C. Kastl, C. T. Chen, S. Barja, R. J. Koch, D. F. Ogletree, S. Aloni, A. M. Schwartzberg, J. B. Neaton, S. G. Louie, A. Weber-Bargioni, “Large spin-orbit splitting of deep in-gap defect states of engineered sulfur vacancies in monolayer WS2,” Phys. Rev. Lett., 123, 076801 (2019).
  43. W. Gao and J.R. Chelikowsky, “Real-space based benchmark of G0W0 calculations on GW100:  Effects of semicore orbitals and orbital reordering,” J. Chem. Theory Comput. 15, 5299 (2019).
  44. M. Chen, D. Neuhauser, R. Baer, and E. Rabani, “Energy Window Stochastic Density Functional Theory,” J. Chem. Phys. 151, 114116 (2019).
  45. J. Neitzel and J.R. Chelikowsky, “B-P codopant effects on Raman spectra of Si nanocrystals using real space pseudopotentials,” Chem. Phys. Lett. 735, 136739 (2019).
  46. W. Dou, T. Y. Takeshita, M. Chen, R. Baer, D. Neuhauser, and E. Rabani, “Stochastic Resolution of Identity for Real-Time Second-Order Green’s Function: Ionization Potential and Quasi-Particle Spectrum”, J. Chem. Theory Comput. 15, 6703 (2019).
  47. Y. Sakai, J.R. Chelikowsky, and M.L. Cohen, “Role of atomic coordination on superconducting properties of boron-doped amorphous carbon,” Phys. Rev. Mater. 3, 084802 (2019).
  48. Y. Tian, W. Gao, J.R. Chelikowsky, and L. Yang, “Optically Driven Magnetic Phase Transition of Monolayer RuCl3,” Nano Lett. 19, 7673 (2019).
  49. E. Gaufres, F. Fossard, V. Gosselin, L. Sponza, F. Ducastelle, Z. Li, S. G. Louie, R. Martel, M. Coté, and A. Loiseau, “Momentum-Resolved Dielectric Response of Free-Standing Mono-, Bi-, and Trilayer Black Phosphorus,” Nano Lett. 19, 8303 (2019).
  50. Y. Cytter, E. Rabani, D. Neuhauser, R. Redmer, and R. Baer, “Transition to Metallization in Warm Dense Helium-Hydrogen Mixtures Using Stochastic Density Functional Theory within the Kubo-Greenwood Formalism,” Phys. Rev. B 100, 195101 (2019).
  51. F. H. da Jornada, L. Xian, A. Rubio, and S. G. Louie, “Universal slow plasmons and giant field enhancement in atomically thin quasi-two-dimensional metals,” Nature Commun. 11, 1013 (2020).
  52. M. Delor, A. H. Slavney, N. R. Wolf, M. R. Filip, J. B. Neaton, H. I. Karunadasa, and N. S. Ginsberg, “Carrier diffusion lengths exceeding 1 µm despite trap-limited transport in halide double perovskites,” ACS Energy Lett. 5, 1337 (2020).
  53. W. Gao and J. R. Chelikowsky, “Acclerating time-dependent density functional theory and GW calculations for molecules and nanoclusters with symmetry adapted interpolative separable density fitting,” J. Chem. Theory Comput. 16, 2216 (2020).
  54. B. D. Folie, J. A. Tan, J. Huang, P. C. Sercel, M. Delor, M. Lai, J. L. Lyons, N. Bernstein, A. L. Efros, P. Yang, and N. S. Ginsberg, “Effect of Anisotropic Confinement on Electronic Structure and Dynamics of Band Edge Excitons in Inorganic Perovskite Nanowires,” J. Phys. Chem A 124,1867 (2020). 
  55. T. Rangel, M. Del Ben, D. Varsano, G. Antonius, F. Bruneval, F.H. da Jornada, M.J. van Setten, O.K. Orhan, D.D. O’Regan, A. Canning, A. Ferretti, A. Marini, G-M Rignanese, J. Deslippe, S.G. Louie and J.B. Neaton, “Reproducibility in G0W0 Calculations for Solids,” Comput. Phys. Commun., in press (2020). Online 4 March 2020, article 107242.
  56. K.-H. Liou, C. Yang, and J. R. Chelikowsky, “Scalable Implementation of Polynomial Filtering for Density Functional Theory Calculation in PARSEC,” Comput. Phys. Commun., in press (2020).
  57. F. Henneke, L. Lin, C. Vorwerk, C. Draxl, R. Klein, and C. Yang, “Fast optical absorption spectra calculations for periodic solid state systems,” Comm. App. Math. Comp. Sci., in press (2020).
  58. Y. H. Chan, D. Y. Qiu, F. H. da Jornada, and S. G. Louie, “Exciton Shift Currents: DC Conduction with Sub-bandgap Photo Excitations,” submitted (2019), arXiv:1904.12813.