Papers published or in press

  1. N. Marom, F. Caruso, X.G. Ren, O.T. Hoffman, T. Koerzdoerfer, J.R. Chelikowsky, A. Rubio, M. Scheffler and P. Rinke, “Benchmark of GW methods for azabenzenes,”  Phys.  Rev.  B 86, 245127 (2013).

  2. Z.H. Huang, V.H. Crespi and J.R. Chelikowsky,  “Electronic properties of mixed-phase graphene/h-BN sheets using real-space pseudopotentials,’’ Phys. Rev. B 88, 235425 (2013).

  3. L.V. Besteiro, L. Tortajada, J. Souto, L.J. Gallego, J.R. Chelikowsky and M.M.G. Alemany,  “Doping Efficiency in n-type InP nanowires,” Phys. Rev. B 88, 115310 (2013).

  4. N. Marom, R.A. DiStatio, V. Atalla, S. Levchenko, A.M. Reilly, J.R. Chelikowsky, L. Lesierowitz, and A. Taktechenko, “Many-Body Dispersion Interactions in Molecular Crystal Polymorphism,” Angew. Chem. Int. Ed. 52, 6629 (2013).

  5. S. K. Choi, J. Deslippe, R. B. Capaz, and S. G. Louie, “An Explicit Formula for Optical Oscillator Strength of Excitons in Semiconducting Single-Walled Carbon Nanotubes:  Family Behavior,” Nano Lett. 13, 54 (2013).

  6. J. Lischner, D. Vigil-Fowler, and S. G. Louie, “Physical Origin of Satellites in Photoemission of Doped Graphene:  An Ab Initio GW Plus Cumulant Study,” Phys. Rev Lett. 110, 146801 (2013).

  7. S. Sharifzadeh, P. Darancet, L. Kronik, and J. B. Neaton, "Low-energy charge-transfer excitons in organic solids from first-principles: The case of pentacene," J. Phys. Chem. Lett. 4, 2197 (2013).

  8. S. Refaely-Abramson, S. Sharifzadeh, M. Jain, R. Baer, J. B. Neaton, and L. Kronik, "Gap renormalization of molecular crystals from density-functional theory," Phys. Rev. B 88, 081204(R) (2013)

  9. J. Lee, C. Lin and A. A. Demkov, “Metal-induced charge transfer, structural distortion, and orbital order in SrTiO3 thin films,” Phys. Rev. B 87, 165103 (2013).

  10. C. Lin and A. A. Demkov, “Efficient variational approach to the impurity problem and its application to the dynamical mean field theory,” Phys. Rev. B 88, 035123 (2013).

  11. R. C. Hatch, M. Choi, K. Fredrickson, H. Seo, C. Lin, A. B. Posadas and A. A. Demkov, “Surface electronic structure for various surface preparations of Nb-doped SrTiO3 (001),” J. of Appl. Phys. 114,103710 (2013).

  12. A. B.  Posadas, C. Lin, A. A. Demkov and S. Zollner, “Band gap engineering in perovskite oxides: Al-doped SrTiO3,” Appl. Phys. Lett. 103, 142906 (2013).

  13. C. Lin and A. A. Demkov, “Correlation effect of oxygen vacancy in SrTiO3,” Phys. Rev. Lett. 111, 217601 (2013).

  14. J. Deslippe and Z. Zhao:  Comparing Compiler and Library Performance in Material Science Applications on Edison.. Paper. Proceedings of the Cray User Group 2013.

  15. A. Canning, J. Shalf, N.J. Wright, S. Anderson and M. Gajbe  j. A Hybrid MPI/OpenMP 3d FFT for Plane Wave First-principles Materials Science Codes Code. Proceedings of CSC12 Conference (2013)

  16. A.J. Lee, T.-Z. Chan and J.R. Chelikowsky,  “Dopant binding energies in P-doped Ge[110] nanowires using real-space pseudopotentials,’’ Physical Review B 89, 075419 (2014).

  17. M. Kim and J.R. Chelikowsky,  “Simulated non-contact atomic force microscopy for GaAs surfaces based on real-space pseudopotentials,” Appl. Surf. Sci. 303, 163 (2014).

  18. J.  Deslippe, G.  Samsonidze, M.  Jain,  M. L Cohen,  S. G Louie,  “Coulomb-hole summations and energies for GW calculations with limited number of empty orbitals: a modified static remainder approach,” Physical Review B 87, 165124 (2014).

  19. A. Malashevich, M. Jain, and S. G. Louie, “First-principles DFT+GW Study of Oxygen Vacancies in Rutile TiO2,” Phys. Rev. B 89, 075205 (2014).

  20. J. Lischner, T. Bazhirov, A. H. MacDonald, M. L. Cohen, and S. G. Louie, “Effect of Spin Fluctuations on Quasiparticle Excitations:  First-principles Theory and Application to Sodium and Lithium,” Phys. Rev. B 89, 081108(R) (2014).

  21. J. Lischner, D. Vigil-Fowler, and S. G. Louie, “Satellite structures in the spectral functions of semiconductor quantum well two-dimensional electron gases: a GW plus cumulant study,” Phys. Rev. B 89, 125430 (2014).

  22. T.-L. Chan, A. Lee and J.R. Chelikowsky,  “Capacitance of ionized defect in crystalline materials,'' Comp. Phys. Comm.  (in press).

Submitted papers:

  1. Y. Zhou, J.R. Chelikowsky and Y. Saad,  “Chebyshev-filtered subspace iteration method free of sparse diagonalization for solutions of the Kohn-Sham equation,'' J. of Comp. Phys. (submitted).

  2. M. Jain, J. Deslippe, G. Samsonidze, M.L. Cohen, J.R. Chelikowsky and S.G. Louie,  “Improved quasiparticle wavefunctions and mean field for G0Wcalculations: Diagonalization of the static-COHSEX operator,''  Phys. Rev. B (submitted).

  3. T.L. Chan, J. Souto, J.R. Chelikowsky, K.M. Ho, S. Zhang and C.Z. Wang,  “The Schottky-Mott to Bardeen transition in quantum confined Schottky barriers,” Phys. Rev. X (submitted.)

  4. L. Lin, Y. Saad and C. Yang,  Approximating spectral density of large matrices. SIAM Review (submitted).

  5. F. Liu, L. Lin, D. Vigil-Fowler, J. Lischner, A. F. Kemper, S. Sharifzadeh, F. H. da Jornada, J. Deslippe, C. Yang, J. B. Neaton, S. G. Louie, Numerical integration for ab initio many-electron self energy calculations within the GW approximation, J. Comp. Phys. (submitted).

  6. M. Bernardi, D. Vigil-Fowler, J. B. Neaton, and S. G. Louie, “The First Picosecond after Sunlight Absorption in Silicon,” Phys. Rev. Lett. (submitted).

  7. D. Egger, S. Weismann, S. Refaely-Abramson, S. Sharifzadeh, M. Dauth, R. Baer, S. Kummel, J. B. Neaton, E. Zojer, and L. Kronik,"Outer-valence electron spectra of prototypical aromatic heterocycles from an optimally-tuned range-separated hybrid functional", J. Chem. Theo. Comp. (submitted)

  8. E. Di Napolid, E. Polizzi and Y. Saad, “Efficient estimation of eigenvalue counts in an interval,”  SIAM Journal of Scientific Computing (submitted).

  9. C. Mitra, C. Lin, A.  B. Posadas and A. A. Demkov, “Role of oxygen vacancies in room temperature ferromagnetism in cobalt-substituted SrTiO3,” Phys. Rev. B (submitted).

  10. C. Lin and A.A. Demkov, “Consequences of Electron Correlation for an Oxygen Vacancy at the SrTiO3 Interface,” Phys. Rev. Lett. (submitted).

  11. A. Rüegg, C. Mitra, A. A. Demkov, and G. A. Fiete, “Lattice distortion effects on topological phases in (LaNiO3)2/(LaAlO3)N heterostructures grown along the [111] direction,” Phys. Rev. B  88, 115146 (2013).

  12. J. Lischner, S. Sharifzadeh, J. Deslippe, J. Neaton, and S. G. Louie, “Effects of Self-consistency and Plasmon-pole Models on GW Calculations for Closed-shell Molecules, “ submitted to Phys. Rev. B.

  13. M. M. Ugeda, A. J. Bradley, S.-F. Shi, F. H. da Jornada, Y. Zhang, D. Y. Qiu, S.-K. Mo, Z. Hussain, Z.-X. Shen, F. Wang, S. G. Louie, and M. F. Crommie, “Observation of Giant Bandgap Renormalization and Excitonic Effects in a Monolayer Transition Metal Dichalcogenide Semiconductor,” submitted to Nature Materials.

  14. M. Bernardi, D. Vigil-Fowler, C.-S. Ong, J. B. Neaton, and S. G. Louie, “Ab initio Study of Hot Electrons in GaAs,” submitted to Phys. Rev. X.