Publications from the CNF cluster

Interested in using the CNF cluster for your own work?  Please contact Derek Stewart (stewart@cnf.cornell.edu) for information on how to get started. 

You can also find out more about the CNF Computing Cluster or find out about our Simulation Capabilities.

2006 

• J. Feng, W. Grochala, T. Jaron, R. Hoffman, A. Bergara, and N. W. Ashcroft, "Structures and Potential Superconductivity in SiH4 at High Pressure: En Route to Metallic Hydrogen", Physical Review Letters, 96, 017006 (2006).
• A. Gondarenko, S. Preble, J. Robinson, L. Chen, H. Lipson, and M. Lipson, "Spontaneous Emergence of Periodic Patterns in a Biologically Inspired Simulation of Photonic Structures", Physical Review Letters, 96, 143904 (2006)
• K. J. Donald and R. Hoffmann, "Solid Memory: Structure Preferences in Group 2 Dihalide Monomers, Dimers, and Solids", Journal of the American Chemical Society (JACS), 128, 11236 (2006)
• A. H. Edwards, A. C. Pineda, P. A. Schultz, M. G. Martin, A. P. Thompson, H. P. Hjalmarson, and C. J. Umrigar, "Electronic structure of intrinsic defects in crystalline germanium telluride", Physical Review B, 73, 045210 (2006).
• A. Ghosal, A. D. Guclu, C. J. Umrigar, D. Ullmo, and H. U. Baranger, "Correlation-induced inhomogeneity in circular quantum dots", Nature Physics, 2, 336 (2006)
• J. Hachmann, W. Cardoen, and G. K-L. Chan, "Multireference correlation in long molecules with the quadratic scaling density matrix renormalization group", Journal of Chemical Physics, 125, 144101 (2006)

• J. Toulouse, C. J. Umrigar, "Optimization of quantum Monte Carlo wave functions by energy minimization", Journal of Chemical Physics, 126, 084102 (2007)
• M. Prakash and E. P. Giannelis, "Mechanism of heat transport in nanofluids", Journal of Computer-Aided Material Design, 14, 109 (2007)
• D. A. Stewart, "Magnetism in Coaxial Palladium Nanowires", Journal of Applied Physics, 101, 09D503 (2007)
• C. J. Umrigar, J. Toulouse, C. Filippi, S. Sorella, R. G. Hennig, "Alleviation of the Fermion-sign problem by optimization of many-body wave functions", Physical Review Letters, 98, 110201 (2007)
• J. Toulouse, R. Assaraf, C. J. Umrigar, "Zero-variance zero-bias quantum Monte Carlo estimators of the spherically and system-averaged pair density", Journal of Chemical Physics, 126, 244112 (2007)
• M. R. Lee and P. M. Fauchet, "Two-dimensional silicon photonic crystal based biosensing platform for protein detection", Optics Express, 15, 4530 (2007)
• G. Merino, K. J. Donald, J. D'Acchioli, and R. Hoffmann, "The Many Ways to Have a Quintuple Bond", Journal of the American Chemical Society (JACS), 129, 15295 (2007)
• D. A. Broido, M. Malorny, G. Birner, N. Mingo, and D. A. Stewart, "Intrinsic lattice thermal conductivity of semiconductors from first principles", Applied Physics Letters, 91, 231922 (2007)
• J. J. Cha, M. Weyland, J.-F. Briere, I. P. Daykov, T. A. Arias, and D. A. Muller, "Three-dimensional imaging of carbon nanotubes deformed by metal islands", Nano Letters, 7 3770 (2007)
  
• A. Ghosal, A. D. Guclu, C. J. Umrigar, D. Ullmo, and H. U. Baranger, "Incipient Wigner localization in circular quantum dots", Physical Review B, 76, 085341 (2007)

• N. Mingo, D. A. Stewart, D. A. Broido, and D. Srivastava, "Phonon transmission through defects in carbon nanotubes from first principles", Physical Review B, 77, 033418 (2008).
• J. Toulouse and C. J. Umrigar, "Full optimization of Jastrow-Slater wave functions with applications to the first-row atoms and homonuclear diatomic molecules", Journal of Chemical Physics, 128, 174101 (2008)
• D. A. Stewart, "Ab-initio investigation of phonon dispersion and anomalies in palladium", New Journal of Physics, 10, 043025 (2008).
• E. K. Yu, D. A. Stewart, and S. Tiwari, "Ab-initio study of polarizability and induced charge densities in multilayer graphene films", Physical Review B, 77, 195406 (2008).
• W. A. Al-Saidi and C. J. Umrigar, "Fixed node diffusion Monte Carlo study of the structures of m-benzene", Journal of Chemical Physics, 128, 154324 (2008).
• I. Savic, N. Mingo, and D. A. Stewart, "Phonon transport in isotope-disordered carbon and boron-nitride nanotubes: Is localization observable?", Physical Review Letters, 101, 165502 (2008).
• A. E. Litovitz, I. Keresztes, and B. K. Carpenter, "Evidence for nonstatistical dynamics in the Wolff rearrangement of a carbene", Journal of the American Chemical Society, 130, 12085 (2008).
• W. A. Al-Saidi, "Variational and diffusion Monte Carlo study of post-d group 13-17 elements", Journal of Physical Chemistry, 129, 064316 (2008).
• I. Savic, D. A. Stewart, and N. Mingo, "Thermal conduction mechanisms in boron nitride nanotubes: few shell versus all-shell conduction", Physical Review B, 78, 235434 (2008).
• K. J. Donald, M. Hargittai, R. Hoffmann, "Group 12 Dihalides: Structural Predilections from Gas to Solids", Chemistry - A European Journal, 15, 158 (2008).

• K. Mkhoyan, A. Contryman, J. Silcox, D. A. Stewart, E. Goki, C. Mattevi, S. Miller, M. Chhowalla, "Atomic and Electronic Structure of Graphene-Oxide", Nano Letters, 9 1058 (2009)
• B. Magyari-Kope, S. Park, L. Colombo, Y. Nishi, and K. J. Cho, "Ab-initio study of Al-Ni bilayers on SiO2: Implications to effective work function modulation in gate stacks", Journal of Applied Physics 105 013711 (2009)
• D. A. Stewart, I. Savic, and N. Mingo, "First principles calculation of the isotope effect on boron nitride nanotube thermal conductivity", Nano Letters, 9 81 (2009).
• X.-D. Wen, T. J. Cahill, and R. Hoffmann, "Element lines: Bonding in the Ternary Gold Polyphoshides, AuMP with M= Pb, Tl, or Hg", Journal of the American Chemical Society, 131, 2199 (2009).
  
• S. K. Baur, J. Shumway, and E. J. Mueller, "FFLO vs Bose-Fermi mixture in polarized 1D Fermi gas on a Feshbach resonance: a 3 body study", submitted (available on arXiv) (2009)