Paul Kent Publications By Subject

Density Functional Theory

Publications either using or about Density Functional Theory. There is also a complete list of publications.

1. “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. Submitted to Journal of Physical Chemistry Letters (2012).
2. “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).
3. “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).
4. “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. Submitted to Physical Review B (2011).
5. “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).
6. “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).
7. “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).
8. “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).
9. “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).
10. “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).
11. “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).
12. “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).
13. “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).
14. “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).
15. “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).
16. “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).
17. “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).
18. “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).
19. “Computational Challenges of Large-Scale Long-Time First-Principles Molecular Dynamics”. P. R. C. Kent. Journal of Physics: Conference Series 125 012058 (2008).
20. “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).
21. “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).
22. “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).
23. “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).
24. “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].
25. “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).
26. “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].
27. “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].