Updated 5/12/2025 in reverse chronological order.
2025
134. J.-Y. You, C.-E. Hsu, M. Del Ben, and Z. Li, “Diverse manifestations of electron-phonon coupling in a kagome superconductor“, Phys. Rev. Lett. 134, 106401 (2025)
133. F. Tang, D. Y. Qiu, and X. Wu, “Optical Absorption Spectroscopy Probes Water Wire and Its Ordering in a Hydrogen-Bond Network“, Phys. Rev. X 15, 011048 (2025).
132. J.-Y. You, Z. Zhu, M. Del Ben, W. Chen, and Z. Li, “Unlikelihood of a phonon mechanism for the high-temperature superconductivity in La3Ni2O7“, npj Comput. Mater. 11, 3 (2025)
131. Y.-H. Chan, J. B. Haber, M. H. Naik, S. G. Louie, J. B. Neaton, F. H. da Jornada, and D. Y. Qiu, “Exciton thermalization dynamics in monolayer MoS2: A first-principles Boltzmann equation study“, Phys. Rev. B 111, 184305 (2025).
2024
130. B. Hou, J. Wu, and D. Y. Qiu, “Unsupervised representation learning of Kohn–Sham states and consequences for downstream predictions of many-body effects“, Nat. Commun. 15, 9481 (2024).
129. V. C. Lee, L. Yue, M. B. Gaarde, Y.-H. Chan, and D. Y. Qiu, “Many-body enhancement of high-harmonic generation in monolayer MoS2“, Nat. Commun. 15, 6228 (2024).
128. J. Ruan, Y.-H. Chan, and S. G. Louie, “Exciton Enhanced Nonlinear Optical Responses in Monolayer h-BN and MoS2: Insight from First-Principles Exciton-State Coupling Formalism and Calculations“, Nano Lett. 24, 15533 (2024).
127. Y.-H. Chan, M. H. Naik, J. B. Haber, J. B. Neaton, S. G. Louie, D. Y. Qiu, and F. H. da Jornada, “Exciton–Phonon Coupling Induces a New Pathway for Ultrafast Intralayer-to-Interlayer Exciton Transition and Interlayer Charge Transfer in WS2–MoS2 Heterostructure: A First-Principles Study“, Nano Lett. 24, 7972 (2024).
126. J. Wu, B. Hou, W. Li, Y. He, and D. Y. Qiu, “Quasiparticle and excitonic properties of monolayer 1𝑇′ WTe2 within many-body perturbation theory“, Phys. Rev. B 110, 075133 (2024).
125. W. Lee, A. M. Alvertis, Z. Li, S. G. Louie, M. R. Filip, J. B. Neaton, and E. Kioupakis, “Phonon screening of excitons in atomically thin semiconductors“, Phys. Rev. Lett. 133, 206901 (2024)
124. Z. Li and S. G. Louie, “Two-gap superconductivity and decisive role of rare-earth d electrons in infinite-layer nickelates“, Phys. Rev. Lett. 133, 126401 (2024)
123. A. M. Alvertis, J, B. Haber, Z. Li, C. J. N. Coveney, S. G. Louie, M. R. Filip, and J. B. Neaton, “Phonon screening and dissociation of excitons at finite temperatures from first principles“, Proc. Natl. Acad. Sci. 121, e2403434121 (2024)
122. S. Li, X. Xu, C. A. Kocoj, C. Zhou, Y. Li, D. Chen, J. A. Bennett, S. Liu, L. Quan, M. Liu, D. Y. Qiu, and P. Guo, “Large exchange-driven intrinsic circular dichroism of a chiral 2D hybrid perovskite“, Nat. Commun. 15, 2573 (2024).
121. G. Cohen, J. B. Haber, J. B. Neaton, D. Y. Qiu, and S. Refaely-Abramson, “Phonon-driven femtosecond dynamics of excitons in crystalline pentacene from first principles“, Phys. Rev. Lett. 132, 126902 (2024).
120. L. Deng, J. B. Zhang, Y. Sakai, Z. J. Tang, M. Adnani, R. Dahal, A. P. Litvinchuk, J. R. Chelikowsky, M. L. Cohen, R. J. Hemley, A. Guloy, Y. Ding and C. W. Chu, “Pressure-induced superconductivity in a novel germanium allotrope“, Mater. Today Phys. 41, 101338 (2024).
119. M. Gu, Y. Lin, V. Chang Lee, and D. Y. Qiu, “Probabilistic forecast of nonlinear dynamical systems with uncertainty quantification“, Physica D: Nonlinear Phenomena 457, 133928 (2024).
118. W. Gao, Z. Tang, J. Zhao, J. R. Chelikowsky, “Efficient Full-frequency GW Calculations using a Lanczos Method“, Phys. Rev. Lett. 132, 126402 (2024).
117. R. Altman, S. K. Kundu, and F. H. da Jornada, “Mixed Stochastic-Deterministic Approach for ManyBody Perturbation Theory Calculations“, Phys. Rev. Lett. 132, 0864401 (2024).
116. Zhenglu Li, Gabriel Antonius, Yang-Hao Chan, and Steven G Louie, “Electron-phonon coupling from GW perturbation theory: Practical workflow combining BerkeleyGW, ABINIT, and EPW“, Computer Physics Communications 295, 109003 (2024)
115. Hongyuan Li, Ziyu Xiang, Mit H Naik, Woochang Kim, Zhenglu Li, Renee Sailus, Rounak Banerjee, Takashi Taniguchi, Kenji Watanabe, Sefaattin Tongay, Alex Zettl, Felipe H da Jornada, Steven G Louie, Michael F Crommie and Feng Wang, “Imaging moiré excited states with photocurrent tunnelling microscopy” Nature Materials 23, 633 (2024)
2023
114. Chen Hu, Mit H Naik, Yang-Hao Chan, Jiawei Ruan and Steven G Louie, “Light-induced shift current vortex crystals in moiré heterobilayers“, PNAS 120, e2314775120 (2023)
113. A. Champagne, J .B. Haber, S. Pokawanvit, D. Y. Qiu, S. Biswas, H. A. Atwater, F.H. da Jornada, and J.B. Neaton, “Quasiparticle and Optical Properties of Carrier-Doped Monolayer MoTe2 from First Principles,” Nano Lett. 23, 4274 (2023).
112. Y.-H. Chan, J. B. Haber, M. H. Naik, J. B. Neaton, D. Y. Qiu, F. H. da Jornada, and S. G. Louie, “Exciton Lifetime and Optical Line Width Profile via Exciton–Phonon Interactions: Theory and First-Principles Calculations for Monolayer MoS2.” Nano Lett. 23, 3971 (2023).
111. J. Yin, Y.-H. Chan, F. H. da Jornada, D. Y. Qiu, C. Yang, and S.G. Louie, “Analyzing and predicting non-equilibrium many-body dynamics via dynamic mode decomposition,” J. of Comp. Phys. 477, 111909 (2023).
110. Y.-H. Chan, Diana Y. Qiu, Felipe H. da Jornada, and Steven G. Louie, “Giant self-driven exciton-Floquet signatures in time-resolved photoemission spectroscopy of MoS2 from time-dependent GW approach“, PNAS 120, 32 (2023)
109. M. Chen, R. Baer, and E. Rabani, “Structure Optimization with Stochastic Density Functional Theory,” J. Chem. Phys. 158, 024111 (2023).
108. M. Alvertis, J. B. Haber, E. A. Engel, S. Sharifzadeh, and J. B. Neaton, “Phonon-Induced Localization of Excitons in Molecular Crystals from First Principles,” Phys. Rev. Lett. 130, 086401 (2023)
107. P. Brosseau, J. Geuchies, D. Jasrasaria, A. Houtepen, E. Rabani, and P. Kambhampati, “Ultrafast Hole Relaxation Channels in Quantum Dots Revealed by Two-Dimensional Electronic Spectroscopy,” Commun. Phys. 6, 48 (2023).
106. J. McArthur, M. R. Filip, and D. Y. Qiu, “Minimal Molecular Building Blocks for Screening in Quasi-Two-Dimensional Organic–Inorganic Lead-Halide Perovskites,” Nano Lett. 23, 3796 (2023).
105. S. Biswas, A. Champagne, J. B. Haber, S. Pokawanvit, J. Wong, H. Akbari, S. Krylyuk, K. Watanabe, T. Taniguchi, A. V. Davydov, Z. Y. Al Balushi, D. Y. Qiu, F. H. da Jornada, J. B. Neaton, and H. A. Atwater, “Rydberg Excitons and Trions in Monolayer MoTe2 ” ACS Nano 17, 7685 (2023).
104. B. Hou, D. Wang, B. A. Barker, and D. Y. Qiu, “Exchange-Driven Intermixing of Bulk and Topological Surface State by Chiral Excitons in Bi2Se3,” Phys. Rev. Lett. 130, 216402 (2023).
103. Weinberg, Y. Park, D. T. Limmer, and E. Rabani, “Size-Dependent Lattice Symmetry Breaking Determines the Exciton Fine Structure of Perovskite Nanocrystals,” Nano Lett. 23, 4997 (2023).
102. B. Hou, M. Thoss, U. Banin, and E. Rabani, “Incoherent Nonadiabatic to Coherent Adiabatic Transition of Electron Transfer in Colloidal Quantum Dot Molecules”, Nature Commun. 14, 3073 (2023).
101. M. Dogan, K.-H. Liou and J.R. Chelikowsky, “Solving the electronic structure problem for over 100,000 atoms in real-space,” Phys. Rev. Mat. 7, L063001 (2023).
100. M. Dogan, K.-H. Liou, and J.R. Chelikowsky, “Real-space solution to the electronic structure problem for nearly a million electrons,” J. Chem. Phys. 158, 244114 (2023).
99. J.-W. Ruan, Z.-L. Li, C. S. Ong, and S. G. Louie, “Optically controlled single-valley exciton doublet states with tunable internal spin structures and spin magnetization generation,” Proc. Natl. Acad. Sci. U.S.A. 120, e2307611120 (2023).
2022
98. A. Sood, J. B. Haber, J. Carlström, E. A. Peterson, E. Barre, J. D. Georgaras, A. H. M. Reid, X. Shen, M. E. Zajac, E. C. Regan, J. Yang, T. Taniguchi, K. Watanabe, F. Wang, X. Wang, J. B. Neaton, T. F. Heinz, A. M. Lindenberg, F. H. da Jornada, and A. Raja, “Bidirectional Phonon Emission in Two-Dimensional Heterostructures Triggered by Ultrafast Charge Transfer,” Nat. Nanotechnol. 18, 29 (2022).
97. S. Susarla, M. H. Naik, D. D. Blach, J. Zipfel, T. Taniguchi, K. Watanabe, L. Huang, R. Ramesh, F. H. da Jornada, S. G. Louie, P. Ercius, and A. Raja, “Hyperspectral Imaging of Exciton Confinement within a Moiré Unit Cell with a Subnanometer Electron Probe,” Science 378, 1235 (2022).
96. L. Verbitsky, D. Jasrasaria, U. Banin, and E. Rabani, “Hybridization and Deconfinement in Colloidal Quantum Dot Molecules,” J. Chem. Phys. 157, 134502 (2022).
95. D. Jasrasaria, D. Weinberg, J. P. Philbin, and E. Rabani, “Perspective: Simulations of Nonradiative Processes in Semiconductor Nanocrystals,” J. Chem. Phys. 157, 020901 (2022).
94. W. Dou, J. Lee, J. Zhu, L. Mejia, D. R. Reichman, R. Baer, and E. Rabani, “Time Dependent Second Order Green’s Function Theory for Neutral Excitations,” J. Chem. Theory Comput. 18, 5221 (2022).
93. F. Tang, Z. Li, C. Zhang, S.G. Louie, R. Car, D.Y. Qiu, and X. Wu, “Many-Body Effects in the X-ray Absorption Spectra of Liquid Water,” Proceedings of the National Academy of Sciences 119, e2201258119 (2022).
92. Y. Yoon, Z. Zhang, R. Qi, A. Y. Joe, R. Sailus, K. Watanabe, T. Taniguchi, S. Tongay, and F. Wang, “Charge Transfer Dynamics in MoSe2/hBN/WSe2 Heterostructures,” Nano Lett. 22, 10140-10146 (2022).
91. M. Nguyen, and D. Neuhauser, “Gapped-filtering for efficient Chebyshev expansion of the density projection operator,” Chem. Phys. Let. 806, 140036. (2022).
90. M. R. Filip, D.Y. Qiu, M. Del Ben and J.B. Neaton “Screening of Excitons by Organic Cations in Quasi-Two-Dimensional Organic–Inorganic Lead-Halide Perovskites.” Nano Letters, 12, 4870 (2022).
89. W. Gao, J. Zhao and J.R. Chelikowsky, “Intrinsic out-of-plane polarization and topological magnetic vortexes in multiferroic CrPSe3”, Phys. Rev. Materials 6, L101402 (2022).
88. M. H. Naik, E. C. Regan, Z. Zhang, Y.-H. Chan, Z. Li, D. Wang, Y. Yoon, C. S. Ong, W. Zhao, S. Zhao, M. Iqbal Bakti Utama, B. Gao, X. Wei, M. Sayya, K. Yumigeta, K. Watanabe, T. Taniguchi, S. Tongay, F. H. da Jornada, F. Wang, and S. G. Louie, “Intralayer charge-transfer moiré excitons in van der Waals superlattices”, Nature 609, 52–57 (2022).
87. E. Barré, O. Karni, E. Liu, A. L. O’Beirne, X. Chen, H. B. Ribeiro, L. Yu, B. Kim, K. Watanabe, T. Taniguchi, K. Barmak, C. Hung Lui, S. Refaely-Abramson, F. H. da Jornada, T. F. Heinz, “Optical absorption of interlayer excitons in transition-metal dichalcogenide heterostructures” Science, 376, 6591 (2022).
86. O. Karni, E. Barré, V. Pareek, J. D. Georgaras, M. K. L. Man, C. Sahoo, D. R. Bacon, X. Zhu, H. B. Ribeiro, A. L. O’Beirne, J. Hu, A. Al-Mahboob, M. M. M. Abdelrasoul, N. S. Chan, A. Karmakar, A. J. Winchester, B. Kim, K. Watanabe, T. Taniguchi, K. Barmak, J. Madéo, F. H. da Jornada, T. F. Heinz, K. M. Dani, “Structure of the moiré exciton captured by imaging its electron and hole.”, Nature, 603, 247 (2022).
85. G. Antonius and S. G. Louie, “Theory of exciton-phonon coupling,” Phys. Rev. B 105, 085111 (2022).
84. B. Shpiro, M. D. Fabian, E. Rabani and R. Baer, “Forces From Stochastic Density Functional Theory Under Nonorthogonal Atom-Centered Basis Sets”, J. Chem. Theory Comput. 18, 1458 (2022).
83. M. Wu, Z. Li, and S. G. Louie, “Optical and Magneto-optical Properties of Ferromagnetic Monolayer CrBr3: A First-principles GW and GW plus Bethe-Salpeter Equation Study,” Phys. Rev. Materials 6, 014008 (2022)
82. J. Yin, Y. Chan, F. H. da Jornada, D. Y. Qiu, S. G. Louie and C. Yang, “Using Dynamic Model Decomposition to Predict the Dynamics of a Two-time Non-equilibrium Green’s function”, J. of Comp. Sci. 64, 101843 (2022)
81. W. Gao, W. Xia, P. Zhang and J.R. Chelikowsky, J. Zhao, “Recent methodology developments for efficient GW calculations of low-dimensional materials“, Electron. Struct. 4, 023003 (2022)
80. T. Liao, K.-H. Liou and J. R. Chelikowsky, “Dielectric screening and vacancy formation for large neutral and charged SinHm (n>1500) nanocrystals using real-space pseudopotentials,” submitted to Phys. Rev. Materials (2022)
79. Y. Sakai, J. R. Chelikowsky and M.L. Cohen, “The role of carbon in modifying properties of superconducting hydrogen sulfide,” Phys. Rev. Materials, in Press (2022).
78. W. Gao, F. H. da Jornada, M. Del Ben, J. Deslippe, S. G. Louie, J. R. Chelikowsky, “Quasiparticle energies and optical excitations of 3C-SiC divacancy from G W and G W plus Bethe-Salpeter equation calculations” Phys. Rev. Mat. 6, 036201 (2022).
77. A. R. Altman, S. Refaely-Abramson and F. H. da Jornada, “Identifying Hidden Intracell Symmetries in Molecular Crystals and Their Impact for Multiexciton Generation,” J. of Phys. Chem. Lett. 13, 747 (2022)
76. R. Baer, D. Neuhauser, and E. Rabani, “Stochastic Vector Techniques in Ground-State Electronic Structure”, Ann. Rev. Phys. Chem. 73, 12.1 (2022).
2021
75. D. Jasrasaria and E. Rabani, “Interplay of Surface and Interior Modes in Exciton-Phonon Coupling at the Nanoscale”, Nano Lett. 21, 8741 (2021).
74. F. Z. Zhao, T. Cao and S. G. Louie, “Topological Phases in Graphene Nanoribbons Tuned by Electric Fields,” Phys. Rev. Lett. 127, 166401 (2021).
73. M. Chen, “Collective variable-based enhanced sampling and machine learning,” European Phys. J. B 94, 211 (2021).
72. K.-Q. Lin, C. S. Ong, S. Bange, P. E. Faria Jr., B. Peng, J. D. Ziegler, J. Zipfel, C. Bauml, N. Paradiso, K. Watanabe, T. Taniguchi, C. Strunk, B. Monserrat, J. Fabian, A. Chernikov, D. Y. Qiu, S. G. Louie and J. M. Lupton, “Narrow-band high-lying excitons with negative-mass electrons in monolayer WSe2,” Nat. Comm. 12, 5500 (2021)
71. C. Y. Zhang, F. J. Tang, M. H. Chen, J. H. Xu, L. F. Zhang, D. Y. Qiu, J. P. Perdew, M. L. Klein and X. F. Wu, “Modeling liquid water by climbing up jacob’s ladder in density functional theory facilitated by using deep neural network potentials,” J. Phys. Chem. B 125, 11444 (2021).
70. L. Maserati, S. Refaely-Abramson, C. Kastl, C. T. Chen, N. J. Borys, C. N. Eisler, M. S. Collins, T. E. Smidt, E. S. Barnard, M. Strasbourg, E. A. Schriber, B. Shevitski, K. Yao, J. N. Hohman, P. J. Schuck, S. Aloni, J. B. Neaton and A. M. Schwartzberg, “Anisotropic 2D excitons unveiled in organic–inorganic quantum wells,” Mater. Horiz. 8, 197 (2021).
69. S. F. Weber, J. B. Neaton, “Origins of anisotropic transport in the electrically switchable antiferromagnet Fe1/3NbS2“, Phys. Rev. B, 103, 214439 (2021)
68. H. Bretscher, Z. Li, J. Xiao, D. Y. Qiu, S. Refaely-Abramson, J. A. Alexander-Webber, A. Tanoh, Y. Fan, G. Delport, C. A. Williams, S. D. Stranks, S. Hofmann, J. B. Neaton, S. G. Louie, and A. Rao, “Rational Passivation of Sulfur Vacancy Defects Two-Dimensional Transition Metal Dichalcogenides,” ACS Nano. 15, 878 (2021).
67. Z. Li, M. Wu, Y. H. Chan, and S. G. Louie, “Unmasking the Origin of Kinks in the Photoemission Spectra of Cuprate Superconductors,” Phys. Rev. Lett. 126, 146401 (2021).
66. J. Yin, Y.H. Chan, F. H. da Jornada, D. Y. Qiu, C. Yang and S. G. Louie, “Analyzing and Predicting Non-equilibrium Many-body Dynamics via Dynamic Mode Decomposition”, submitted to J. of Comput. Phys. (2021).
65. W. Li, V. Vlcek, H. Eisenberg, E. Rabani, R. Baer and D. Neuhauser, “Tuning the range separation parameter in periodic systems”, arXiv:2102.11041 (2021).
64. M. Nguyen, W. Li, Y. Li, E. Rabani, R. Baer and D. Neuhauser, “Tempering Stochastic Density Functional Theory”, J. Chem. Phys. 155, 204105 (2021).
63. K.H. Liou, A. Biller, L. Kronik, and J. R. Chelikowsky, “Space-Filling Curves for Real-Space Electronic Structure Calculations,” J. Chem. Theory Comput. 17, 4039 (2021).
62. M. Chen, D. Neuhauser, R. Baer, and E. Rabani, “Stochastic Density Functional Theory: Real- and Energy-Space Fragmentation for Noise Reduction,” J. Chem. Phys. 154, 204108 (2021).
61. S. G. Louie, Y.-H. Chan, F. H. da Jornada, Z. Li and D. Y. Qiu, “Discovering and understanding materials through computation,” Nat. Mater. 20, 728 (2021).
60. D. Y. Qiu, F.H. da Jornada, and S. G. Louie, “Solving the Bethe-Salpeter equation on a subspace: Approximations and consequences for low-dimensional materials,” Phys. Rev. B 103, 045117 (2021)
59. Y.-H. Chan, D. Y. Qiu, F. H. da Jornada and S. G. Louie, “Giant exciton-enhanced shift currents and direct current conduction with subbandgap photo excitations produced by many-electron interactions,” Proc. Natl. Acad. Sci. U.S.A. 118, e1906938118 (2021).
2020
62. M. Del Ben, C. Yang, Z. Li, F. H. da Jornada, S. G. Louie, and J. Deslippe, “Accelerating Large-Scale Excited-State GW Calculations on Leadership HPC Systems,” in SC20: International Conference for High Performance Computing, Networking, Storage and Analysis 1, 36 IEEE, (2020)
61. W. Gao and J. R. Chelikowsky, “Prediction of Intrinsic Ferroelectricity and Large Piezoelectricity in Monolayer Arsenic Chalcogenides,” Nano Lett. 20, 8346 (2020).
60. G. Antonius, Y. H. Chan, and S. G. Louie, “Polaron Spectral Properties in Doped ZnO and SrTiO3 from First Principles,” Phys. Rev. Res. 2, 043296 (2020).
59. A. Miglio, V. Brousseau-Couture, E. Godbout, G. Antonius, Y. H. Chan, S. G. Louie, M. Cote, M. Giantomassi, and X. Gonze, “Predominance of Non-adiabatic Effects in Zero-point Renormalization of the Electronic Band Gap,” NPJ Comput. Mater. 6, 167 (2020).
58. N. C. Bradbury, C. Chuang, A. P. Deshmukh, E. Rabani, R. Baer, J. R. Caram, and D. Neuhauser, “Stochastically Realized Observables for Excitonic Molecular Aggregates,” J. Phys. Chem. A 124, 10111 (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).
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).
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, , S. G. Louie and J. B. Neaton, “Reproducibility in G0W0 calculations for solids,” Comput. Phys. Comm. 255, 107242 (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).
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).
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).
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).
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).
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).
48. Y. Tian, W. Gao, J.R. Chelikowsky, and L. Yang, “Optically Driven Magnetic Phase Transition of Monolayer RuCl3,” Nano Lett. 19, 7673 (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).
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).
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).
44. M. Chen, D. Neuhauser, R. Baer, and E. Rabani, “Energy Window Stochastic Density Functional Theory,” J. Chem. Phys. 151, 114116 (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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
22. V. Vlcek, R. Baer, E. Rabani, and D. Neuhauser, “Simple Eigenvalue-self-consistent Delta-GW0,” J. Chem. Phys. 149, 174107 (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).
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).
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).
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).
17. V. Vlcek, E. Rabani, and D. Neuhauser, “Quasiparticle Spectra from Molecules to Bulk,” Phys. Rev. Mat. 2, 030801 (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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
2016
1. G. Antonius and S. G. Louie, “Temperature-Induced Topological Phase Transitions: Promoted versus Suppressed Nontrivial Topology,” Phys. Rev. Lett. 117, 246401 (2016).