Paul Kent -> Publications

Publications

Chronological publications list (newest first). I have also made a list of publications by subject. Where permissible by copyright, I include a link to a local PDF (or similar) file. In all cases, I would be happy to supply copies of publications privately, either electronically or in paper form.

RSS Feed of recent publications.

My thesis is also available online.

  1. “Modeling water adsorption on rutile (110) using van der Waals density functional and DFT+U methods”. N. Kumar, P. R. C. Kent, D. J. Wesolowski, and J. D. Kubicki. Submitted to Journal of Physical Chemistry (2013).
  2. “Hybrid density functional study of structural and electronic properties of functionalized Ti(n+1)X(n) (X=C,N) monolayers”. Yu Xie and P. R. C. Kent. Accepted in Physical Review B (2013).
  3. “Polaronic transport and current blockades in epitaxial silicide nanowires and nanowire arrays”. V. Iancu, X.-G. Zhang, T.-H. Kim, L.D. Menard, P.R.C. Kent, M. E. Woodson, J. M. Ramsey, A.-P. Li, and H. H. Weitering. Submitted (2013).
  4. “Trustworthy predictions”. P. R. C. Kent. Nature 493 314 (2013).
  5. “Structure-activity relationship of Au-ZrO2 catalyst on formation of hydroxyl groups and its influence on CO oxidation”. C. J. Karwacki, P. Ganesh, P. R. C. Kent, W. O. Gordon, G. W. Peterson, J. J. Niu, and Y. Gogotsi. Journal of Materials Chemistry A 1 6051 (2013).
  6. “Spin resolved self-doping tunes the intrinsic half-metallicity of AlN nanoribbons”. A. Lopez-Bezanilla, P. Ganesh, P. R. C. Kent, and B. G. Sumpter. Submitted (2013).
  7. “Solvent-type-dependent Crystalline Polymorphism of High Performance, Small Molecule Organic Semiconductor Thin Films Fabricated by Slow Solution Crystallization”. J. Chen, M. Shao, K. Xiao, A. J. Romdinone, Y. Loo, J. E. Anthony, P. R. C. Kent, B. G. Sumpter, and J. Huang. Submitted to JACS (2013).
  8. “Tuning from half-metallic to semiconducting behavior in SiC nanoribbons”. A. Lopez-Bezanilla, J. Huang, P. R. C. Kent, and B. G. Sumpter. Submitted (2013).
  9. “Theoretical study of the structure, stability, and oxygen reduction activity of ultrathin platinum nanowires”. I. Matanovic, P. R. C. Kent, F. H. Garzon, N. J. Henson. Submitted to Electrochemical Society Transactions (2012).
  10. “Structure and growth of quasi one-dimensional YSi2 nanophases on Si(100)”. V. Iancu, P. R. C. Kent, S. Hus, H. Hu, C. G. Zeng and H. H. Weitering. Journal of Physics: Condensed Matter 25 014011 (2012).
  11. “Density Functional Theory Study of Oxygen Reduction Activity on Ultrathin Platinum Nanowires”. I. Matanovic, P. R. C. Kent, F. H. Garzon, N. J. Henson. Journal of Physical Chemistry C 114 16499 (2012).
  12. “Dynamic load balancing for petascale quantum monte carlo applications: The alias method”. C. D. Sudheer, S. Krishnan, A. Srinivasan, and P. R. C. Kent. Computer Physics Communications 184 284 (2013).
  13. “Solid electrolyte interphase formation and electrolyte reduction at Li-ion battery graphite anodes: a first-principles molecular dynamics study”. P. Ganesh, P. R. C. Kent, and D. Jiang. Journal of Physical Chemistry C 116 24476 (2012).
  14. “Diffusion Quantum Monte Carlo study of the equation of state and point defects in aluminium”. R. Q. Hood, P. R. C. Kent, and F. A. Reboredo. Physical Review B 85 134109 (2012).
  15. “Comment on "Structure and dynamics of liquid water on rutile TiO2 (110)"”. D. J. Wesolowski, J. O. Sofo, A. V. Bandura, Z. Zhang, E. Mamontov, M. Predota, N. Kumar, J. D. Kubicki, P. R. C. Kent, L. Vlcek, M. L. Machesky, P. A. Fenter, P. T. Cummings, L. M. Anovitz, A. Skelton, J. Rosenqvist. Physical Review B 86 167401 (2012).
  16. “Detection of hydrogen using graphene”. R. C. Ehemann, J. Dadras, P. R. C. Kent, and P. S. Krstic. Nanoscale Research Letters 7 198 (2012).
  17. “Understanding controls on interfacial wetting at epitaxial graphene: Experiment and Theory”. H. Zhou, P. Ganesh, V. Presser, M. C. F. Wander, P. Fenter, P. R. C. Kent, D. Jiang, A. Chialvo, J. McDonough, K. Shuford, and Y. Gogotsi. Physical Review B 85 035406 (2012).
  18. “The role of polytetrahedral structures in the elongation and rupture of gold nanowires”. C. Iacovella, W. French, B. G. Cook, P. R. C. Kent and P. T. Cummings. ACS Nano 5 10065 (2011).
  19. “Role of hydroxyl groups on the stability and catalytic activity of Au clusters on rutile surface”. P. Ganesh, P. R. C. Kent, and G. M. Veith. Journal of Physical Chemistry Letters 2 2918 (2011).
  20. “Formation, characterization and dynamics of onion like carbon structures from nanodiamonds using reactive force-fields for electrical energy storage”. P. Ganesh, P. R. C. Kent, and V. Mochalin. Journal of Applied Physics 110 073506 (2011).
  21. “Anomalous Lattice Dynamics near Ferroelectric Instability in PbTe”. Y. Zhang, X. Ke, P. R. C. Kent, C. Chen, and J. Yang. Physical Review Letters 107 175503 (2011).
  22. “Novel cooperative interactions and structural ordering in H2S-H2”. T. A. Strobel, P. Ganesh, M. Somayazulu, P. R. C. Kent, and R. J. Hemley. Physical Review Letters 107 255503 (2011).
  23. “Nanodopant-induced band modulation in AgPbmSbTe2+m-type thermoelectrics”. Y. Zhang, X. Ke, C. Chen, J. Yang, and P. R. C. Kent. Physical Review Letters 106 206601 (2011).
  24. “Accurate static and dynamic properties of liquid electrolytes for Li-ion batteries from ab initio molecular dynamics”. P. Ganesh, D. Jiang, P. R. C. Kent. Journal of Physical Chemistry B 115 3085 (2011).
  25. “Simple impurity embedded in a spherical jellium: Approximations of density functional theory compared to quantum Monte Carlo benchmarks”. M. Bajdich, P. R. C. Kent, J. Kim, F. A. Reboredo. Physical Review B 84 075131 (2011).
  26. “Phonon softening and metallization of a narrow-gap semiconductor by thermal disorder”. O. Delaire, K. Marty, M. B. Stone, P. R. C. Kent, M. S. Lucas, D. L. Abernathy, D. Mandrus, B. C. Sales. Proceedings of the National Academy of Sciences 108 4725 (2011).
  27. “Faster Proton Transfer Dynamics of Water on SnO2 Compared to TiO2”. N. Kumar, P. R. C. Kent, A. V. Bandura, J. D. Kubicki, D. J. Wesolowski, D. R. Cole and J. O. Sofo. Journal of Chemical Physics 134 044706 (2011).
  28. “Improved Hydrocarbon Potentials for Sputtering Studies”. P. R. C. Kent, J. Dadras, and P. S. Krstic. Journal of Nuclear Materials 415 S183 (2011).
  29. “Quantum Monte Carlo Calculations of dihydrogen binding energetics on Ca cations: an assessment of errors in density functionals for weakly bonded systems”. M. Bajdich, F. A. Reboredo, and P. R. C. Kent. Physical Review B (Rapid Communications) 82 081405 (2010).
  30. “Systematic reduction of sign errors in many-body calculations of atoms and molecules”. M. Bajdich, M. L. Tiago, R. Q. Hood, P. R. C. Kent, and F. A. Reboredo. Physical Review Letters 104 193001 (2010).
  31. “Microstructure and a nucleation mechanism for nanoprecipitates in PbTe-AgSbTe2”. X. Ke, C. Chen, J. Yang, L. Wu, J. Zhou, Y. Zhu, P. R. C. Kent. Phys. Rev. Lett. 103 145502 (2009).
  32. “van der Waals forces: Accurate calculation and assessment of approximate methods in dielectric nanocolloids up to 16nm”. Hye-Young Kim and P. R. C. Kent. J. Chem. Phys. 131 144705 (2009).
  33. “Structure of YSi2 nanowires from scanning tunneling spectroscopy and first-principles”. V. Iancu, P. R. C. Kent, C. G. Zeng, H. H. Weitering. Applied Physics Letters 95 123107 (2009).
  34. “Thermodynamic properties of PbTe, PbSe, and PbS: a first-principles study”. Y. Zhang, X. Ke, C. Chen, J. Yang, and P. R. C. Kent. Physical Review B 80 024303 (2009).
  35. “A fast and efficient algorithm for Slater determinant updates in Quantum Monte Carlo simulations”. Phani K. V. V. Nukala and P. R. C. Kent. J. Chem. Phys. 130 204105 (2009).
  36. “The origin of nanoscale phase stability reversals in titanium oxide polymorphs”. D. R. Hummer, J. D. Kubicki, P. R. C. Kent, J. E. Post, P. J. Heaney. Journal of Physical Chemistry C 113 4240 (2009).
  37. “Self-healing diffusion quantum Monte Carlo algorithms: direct reduction of the fermion sign error in electronic structure calculations”. F. A. Reboredo, R. Q. Hood, and P. R. C. Kent. Physical Review B 79 195117 (2009).
  38. “Hydrogen bonds and vibrations of water on (110) rutile”. N. Kumar, S. Neogi, P. R. C. Kent, A. V. Bandura, J. D. Kubicki, D. J. Wesolowski, D. Cole, J. O. Sofo. Journal of Physical Chemistry C 113 13732 (2009).
  39. “New algorithm to enable 400+ TFlop/s sustained performance in simulations of disorder effects in high-Tc superconductors”. G. Alvarez, M. S. Summers, D. E. Maxwell, M. Eisenbach, J. S. Meredith, J. M. Larkin, J. Levesque, T. A. Maier, P. R. C. Kent, E. F. D'Azevedo, and T. C. Schulthess. Proceedings of the 2008 ACM/IEEE conference on Supercomputing (2008).
  40. “Computational Challenges of Large-Scale Long-Time First-Principles Molecular Dynamics”. P. R. C. Kent. Journal of Physics: Conference Series 125 012058 (2008).
  41. “Quantum Monte Carlo algorithms for electronic structure at the petascale; the endstation project”. Kenneth P. Esler, Jeongnim Kim, David M. Ceperley, Wirawan Purwanto, Eric J. Walter, Henry Krakauer, Shiwei Zhang, P. R. C. Kent, Richard G. Hennig, Cyrus Umrigar, Michal Bajdich, Jindrich Kolorenc, Lubos Mitas, Ashok Srinivasan. Journal of Physics: Conference Series 125 012057 (2008).
  42. “Charge-order fluctuations in one-dimensional silicides ”. Changgan Zeng, P. R. C. Kent, Tae-Hwan Kim, An-Ping Li, and Hanno H. Weitering. Nature Materials 7 539 (2008).
  43. “Neutral and charged excitations in carbon fullerenes from first-principles many-body theories”. Murilo L. Tiago, P.R.C. Kent, Randolph Q. Hood, and Fernando A. Reboredo. Journal of Chemical Physics 129 084311 (2008).
  44. “Density-density functionals and effective potentials in many-body electronic structure calculations”. F. A. Reboredo and P. R. C. Kent. Physical Review B 77 245110 (2008).
  45. “Charge density wave driven ferromagnetism in the Periodic Anderson Model”. M. A. Majidi, D. G. S. P. Doluweera, B. Moritz, P. R. C. Kent, J. Moreno, M. Jarrell. Submitted to Physical Review Letters (2007).
  46. “Combined density functional and dynamical cluster quantum Monte Carlo calculations of the three-band Hubbard model for hole-doped cuprate superconductors ”. P. R. C. Kent, T. Saha-Dasgupta, O. Jepsen, O. K. Andersen, A. Macridin, T. A. Maier, M. Jarrell and T. C. Schulthess. Physical Review B 78 035132 (2008).
  47. “Electronic structure of xDNA”. Miguel Fuentes-Cabrera, Xiongce Zhao, P. R. C. Kent, and Bobby G. Sumpter. Journal of Physical Chemistry B 111 9057 (2007).
  48. “Effects of annealing on the structural, optical and vibrational properties of lattice-matched GaAsSbN/GaAs Grown by molecular beam epitaxy”. S. Bharatan, S. Iyer, K. Matney, K. Nunna, W. J. Collis, J.Reppert, A. M. Rao, and P. R. C. Kent. Journal of Applied Physics 102 023503 (2007).
  49. “Effects of N Incorporation on the Structural and Photoluminescence Characteristics of GaSbN/GaSb Single Quantum Wells”. S. Iyer, L. Wu, J. Li, S. Potoczny, K. Matney, and P. R. C. Kent. Journal of Applied Physics 101 113508 (2007).
  50. “Pseudogap and antiferromagnetic correlations in the Hubbard model”. Alexandru Macridin, Mark Jarrell, Thomas Maier, P.R.C. Kent, Eduardo D'Azevedo. Physical Review Letters 97 036401 (2006). Adobe PDF preprint [416KB].
  51. “Epitaxial stabilization of ferromagnetism in the nanophase of FeGe”. Changgan Zeng, P. R. C. Kent, M. Eisenbach, G. M. Stocks, Maria Torija, Jian Shen, and Hanno H. Weitering. Physical Review Letters 96 127201 (2006). Adobe PDF [1.2MB].
  52. “New insights into high temperature superconductivity from a computational solution of the two-dimensional Hubbard model”. T. A. Maier, J. B. White, M. Jarrell, P. Kent, and T. C. Schulthess. J. Phys.: Conf. Ser. 16 257 (2005). Adobe PDF [540KB].
  53. “Efficient calculation of the antiferromagnetic phase diagram of the 3D Hubbard model”. P.R.C. Kent, M. Jarrell, T. A. Maier, Th. Pruschke. Physical Review B (Rapid Communications) 72 060411 (2005). Adobe PDF [72KB].
  54. “A systematic study of superconductivity in the 2D Hubbard model”. T. A. Maier, M. Jarrell, T. C. Schulthess, P. R. C. Kent, J. B. White. Physical Review Letters 95 237001 (2005). Adobe PDF preprint [172KB].
  55. “Ferromagnetism and carrier polarization of Mn-doped II-IV-V2 chalcopyrites”. P. R. C. Kent and T. C. Schulthess. Proceedings of the 27th International Conference on the Physics of Semiconductors 2004 (AIP Conference Proceedings) 772 1369 (2005).
  56. “Penetration of electronic perturbations of dilute nitrogen impurities deep into the conduction band of GaPN”. S. V. Dudiy, P. R. C. Kent, and Alex Zunger. Physical Review B (Rapid Communications) 70 161304 (R) (2004). Adobe PDF [66KB].
  57. “Electronic structure evolution of dilute III-V nitride alloys”. P. R. C. Kent. Invited book chapter in "Dilute Nitride (III-N-V) Semiconductors: Physics and Technology", Elsevier (2004).
  58. “An atomistic view of the electronic structure of mixed anion III-V nitrides”. P. R. C. Kent and Alex Zunger. Invited book chapter in "Physics and Applications of Dilute Nitrides", Taylor and Francis (2004).
  59. “Quantum Monte Carlo Study of the Optical and Diffusive Properties of the Vacancy Defect in Diamond”. Randolph Q. Hood, P. R. C. Kent, R. J. Needs, and P. R. Briddon. Physical Review Letters 91 076403 (2003). Adobe PDF [90KB].
  60. “GEANT 4 - a simulation toolkit”. S. Agostinelli et al. (GEANT 4 Collaboration). Nuclear Instruments and Methods in Physics Research A 506 250 (2003). Adobe PDF [2.7MB].
  61. “Failure of nitrogen cluster states to emerge into the bandgap of GaAsN with application of pressure”. P. R. C. Kent and Alex Zunger. Applied Physics Letters 82 559 (2002). Adobe PDF [87KB].
  62. “Electron and Hole Confinement in GaInN/GaN and AlGaN/GaN Quantum Wells”. A. Hangleiter, S. Lahmann, C. Netzel, U. Rossow, P. R. C. Kent, and Alex Zunger. GaN and Related Alloys 2001 (Materials Research Society Symposium Procedings) 693 I7.2 (2002).
  63. “Biaxial strain-modified valence and conduction band offsets of zinc-blende GaN, GaP, GaAs, InN, InP, and InAs, and optical bowing of strained epitaxial InGaN alloys”. P. R. C. Kent, Gus L. W. Hart, and Alex Zunger. Appled Physics Letters 81 4377 (2002). Adobe PDF [67KB].
  64. “Pseudopotential theory of dilute III-V nitrides”. P. R. C. Kent, L. Bellaiche, and Alex Zunger. Semiconductor Science and Technology 17 851 (2002). Adobe PDF [207KB].
  65. “Atomistic description of the electronic structure of InGaAs alloys and InAs/GaAs superlattices”. Kwiseon Kim, P. R. C. Kent, Alex Zunger, and C. B. Geller. Physical Review B 66 045208 (2002). Adobe PDF [407KB].
  66. “Quantum Monte Carlo calculations for ground and excited states”. R. J. Needs, P. R. C. Kent, A. R. Porter, M. D. Towler, and G. Rajagopal. International Journal of Quantum Chemistry 86 218 (2001).
  67. “Evolution of Electron States with Composition in GaAsN Alloys”. P. R. C. Kent and A. Zunger. Physica Status Solidi (b) 228 253 (2001).
  68. “Nitrogen pairs, triplets, and clusters in GaAs and GaP”. P. R. C. Kent and Alex Zunger. Applied Physics Letters 79 2339 (2001). Adobe PDF [230KB].
  69. “Theory of electronic structure evolution in GaAsN and GaPN alloys”. P. R. C. Kent and Alex Zunger. Physical Review B 64 115208 (2001). Adobe PDF [1MB].
  70. “Carrier localization and the origin of luminescence in cubic InGaN alloys”. P. R. C. Kent and Alex Zunger. Applied Physics Letters 79 1977 (2001). Adobe PDF [257KB].
  71. “Evolution of III-V Nitride Alloy Electronic Structure: The Localized to Delocalized Transition”. P. R. C. Kent and Alex Zunger. Physical Review Letters 86 2613 (2001). Adobe PDF [201KB].
  72. “Carbon clusters near the crossover to fullerene stability”. P. R. C. Kent, M. D. Towler, R. J. Needs, and G. Rajagopal. Physical Review B 62 15394 (2000). Adobe PDF [54KB].
  73. “CASINO version 1.0 User's Manual”. R. J. Needs, G. Rajagopal, M. D. Towler, P. R. C. Kent, and A. J. Williamson. University of Cambridge, Cambridge (2000).
  74. “Development and performance of a mixed OpenMP/MPI quantum Monte Carlo code”. Lorna Smith and Paul Kent. Concurrency: Practice and Experience 12 1121 (2000).
  75. “Pseudopotentials for correlated-electron calculations”. Y. Lee, P. R. C. Kent, M. D. Towler, R. J. Needs, and G. Rajagopal. Physical Review B 62 13347 (2000). Adobe PDF [97KB].
  76. “Monte Carlo energy and variance-minimization techniques for optimizing many-body wave functions”. P. R. C. Kent, R. J. Needs, and G. Rajagopal . Physical Review B 59 12344 (1999). Adobe PDF [156KB].
  77. “Finite-size errors in quantum many-body simulations of extended systems”. P. R. C. Kent, Randolph Q. Hood, A. J. Williamson, R. J. Needs, W. M. C. Foulkes, and G. Rajagopal. Physical Review B 59 1917 (1999). Adobe PDF [213KB].
  78. “Quantum Monte Carlo calculations of the one-body density matrix and excitation energies of silicon”. P. R. C. Kent, Randolph Q. Hood, M. D. Towler, R. J. Needs, and G. Rajagopal. Physical Review B 57 15293 (1998). Adobe PDF [217KB].
  79. “Quantum Monte Carlo Calculations of real solids”. W.M.C. Foulkes, M. Nekovee, R.L. Gaudoin, M.L. Stedman, R.J. Needs, R.Q. Hood, G. Rajagopal, M.D. Towler, P.R.C. Kent, Y. Lee, W.-K. Leung, A.R. Porter and S.J. Breuer. In "High Performance Computing", Plenum press (1998). Adobe PDF [208KB].
http://www.ornl.gov/~pk7/publications.html
Comments, questions? Contact Paul Kent.Last updated Wednesday 5 June 2013