Invited Papers at Conferences

 

1.           "Scattering-Theoretic Methods for Defects, Surfaces and Interfaces in Semiconduc­tors," S.T. Pantelides, J. Bernholc, J. Pollmann, and N.O. Lipari, Sanibel Symposium, Palm Coast, Florida, March 1978.

 

2.           "Theory of Point Defects in Semiconductors," J. Bernholc, S.T. Pantelides and N.O. Lipari, Spring Meeting of the Electrochemical Society, Seattle, Washington, May 1978.

 

3.           "Deep-Level Calculations Using Green's Functions," N.O. Lipari, J. Bernholc and S.T. Pantelides, Second "Lund" International Conference on Deep-Level Impurities in Semiconductors, St. Maxime, France, May 1979.

 

4.           "Theory of Electronic Structure of Point Defects," J. Bernholc, N.O. Lipari, and S.T. Pantelides, Gordon Research Conference on Line and Point Defects in Semi­conductors, Meriden, New Hampshire, July 1979.

 

5.           "Theory of Deep Impurities and Defects in Semiconductors," J. Bernholc, N.O. Li­pari, and S.T. Pantelides, APS March Meeting, New York, New York, March 1980.

 

6.           "Theory of Deep Impurities and Defects in Solids," S.T. Pantelides, J. Bernholc and N.O. Lipari, Sanibel Symposium on Atomic, Molecular and Solid State Theory, Palm Coast, Florida, March 1980.

 

7.           "Theory of Deep Impurities and Defects in Semiconductors," S.T. Pantelides, J. Bernholc and N.O. Lipari, The 15th Conference on the Physics of Semiconductors, Kyoto, Japan, September 1980.

 

8.           "Theory of Point Defects and Deep Impurities in Semiconductors," J. Bernholc, N.O. Lipari and S.T. Pantelides, The 11th Conference on Defects and Radiation Effects in Semiconductors, Tokyo, Japan, September 1980.

 

9.           "Identification of Deep Centers in GaP," M. Scheffler, S.T. Pantelides, N.O. Lipari and J. Bernholc, Third Lund International Conference on Deep-Level Impurities in Semiconductors, Southbury, Connecticut, May 1981.

 

10.       "Pseudopotential Calculations for Molecules," J. Bernholc, Second Workshop on Total Energy Methods in Solid State Physics, Braunschweig, West Germany, December 1984.

 

11.       "Theory of Cluster Aggregation in the Laser Vaporization Source: Formation and Structure of Carbon Clusters," J. Bernholc and J.C. Phillips, ACS Spring Meeting, New York, New York, April 1986.

 

12.       "Mechanism of Atomic Motion and the Energetics of Impurity Incorporation in Diamond," J. Bernholc and A. Antonelli, MRS Spring Meeting, San Diego, California, April 1989.

 

13.       "Electronic Structure Methods and Cluster Dynamics," J. Bernholc, Workshop on Clusters, Telluride, Colorado, July 1989.

 

14.       "Native Defects and Doping in SiC and Diamond," J. Bernholc, A. Antonelli, S. Kajihara, C. Wang, and R. F. Davis, APS March Meeting, Anaheim, California, March 1990.

 

15.       "Cluster Structures: Polyhedral to Lattice-Based," J. Bernholc, "Clusters to Bulk" Workshop, Telluride, Colorado, July 1990.

 

16.       "Theory of Native Defects, Doping, and Diffusion in Diamond and SiC," J. Bernholc, A. Antonelli, S. Kajihara, C. Wang, and R. F. Davis, Fall Meeting of the European Materials Research Society, Strasbourg, November 1990.

 

17.       "Structure and Dynamics of Metal Clusters," J. Bernholc, J.-Y. Yi, and D. Sullivan, MRS Fall Meeting, Boston, Massachusetts, November 1990.

 

18.       "Theory of Impurities and Defects in Semiconductors," J. Bernholc, S. A. Kajihara, C. Wang, Q.-M. Zhang, and A. Antonelli, 20th International School on the Physics of Semiconducting Compounds, Jaszowiec, Poland, May 1991.

 

19.       "Real-Space Iterative Electronic Structure Calculations: A Multigrid-Based Approach," D. J. Sullivan and J. Bernholc, The Third Annual Workshop on Recent Developments in Electronic Structure Algorithms, Ithaca, New York, June 1991.

 

20.       "N-Type and P-Type Doping of Diamond - Past, Present, and Future," J. Bernholc, S. A. Kajihara, and A. Antonelli, 5th Intern. Conf. on Surface Modification Technologies, Birmingham, England, September 1991.

 

21.       "Quantum Molecular Dynamics of Clusters," J. Bernholc, J.-Y. Yi, Q.-M. Zhang, D. J. Sullivan,    C. J. Brabec, S. A. Kajihara, E. B. Anderson, and B. N. Davidson, Intern. Symp. on the Physics and Chemistry of Finite Systems - From Clusters to Crystals, Richmond, Virginia, October 1991.

 

22.       "Theory of Doping of Diamond," J. Bernholc, S. A. Kajihara, and A. Antonelli, MRS Fall Meeting, Boston, Massachusetts, December 1991.

 

23.       "C60 Dynamics, Isomerization, and Precursors", Q. Zhang, J.-Y. Yi, C. J. Brabec, S. A. Kajihara, E. B. Anderson, B. N. Davidson, and J. Bernholc, The Fourth Annual Workshop on Recent Developments in Electronic Structure Algorithms, Raleigh, North Carolina, May 1992.

 

24.       "Formation, Annealing, and Reactivity of C60 Fullerene Structures," J. Bernholc, J.-Y. Yi, Q.-M. Zhang, C. J. Brabec, S. A. Kajihara, E. B. Anderson, and B. N. Davidson, 181st Electrochemical Society Meeting, St. Louis, Missouri, May 1992.

 

25.       "N-Type Doping of Diamond," S. A. Kajihara, J. Bernholc, and A. Antonelli, 7th Trieste Semiconductor Symposium on Wide-Band-Gap Semiconductors, Trieste, Italy, June 1992.

 

26.       "Structure, Dynamics, and Formation of Carbon and Aluminum Clusters," Q. Zhang, J.-Y. Yi, and J. Bernholc, Adriatico Research Conference on Clusters and Fullerenes, Trieste, Italy, June 1992.

 

27.       "Theory of Impurity-Enhanced Interdiffusion in GaAs/AlAs Superlattices," Q. Zhang, C. Wang, and J. Bernholc, Gordon Conference on Point Defects, Line Defects and Interfaces in Semiconductors, Plymouth, NH, July 1992.

 

28.       "Quantum Molecular Dynamics of Fullerenes and Buckytubes," J. Bernholc, J.-Y. Yi, Q.-M. Zhang,    C. J. Brabec, E. B. Anderson, S. A. Kajihara, and B. N. Davidson, Annual Meeting of the Southeastern Section of the APS, November 1992.

 

29.       "Theory of Zn-Enhanced Disordering in GaAs/AlAs Superlattices," Q. Zhang, C. Wang, and J. Bernholc, ASM-TMS Symposium on Diffusion in Semiconductors, Denver, Colorado, February 1993.

 

30.       "Quantum Molecular Dynamics of Fullerenes and Buckytubes," J. Bernholc, J.-Y. Yi, Q.-M. Zhang,      C. J. Brabec, A. Maiti, E. B. Anderson, S. A. Kajihara, and B. N. Davidson, ACS Spring Meeting, Denver, Colorado, April 1993.

 

31.       "Theoretical Aspects of Fullerenes, Tubules, and Buckyonions," J. Bernholc (given by J. L. Martins, due to knee injury), School on Organic Superconductors, Brasilia, Brazil, April 1993.

 

32.       "Quantum Molecular Dynamics Simulations of Materials Properties," J. Bernholc, Third Conference on Computational Research on Materials, Morgantown, West Virginia, May 1993.

 

33.       "Structural transformations, reactions, and electronic properties of fullerenes, onions, and buckytubes," J. Bernholc, C. J. Brabec, A. Maiti, and J.-Y. Yi, The First International Symposium on the Theory of Atomic and Molecular Clusters, Oldenburg, Germany, June 1993.

 

34.       "Structure of Si(001) surface with monoatomic steps," P. Boguslawski, Z. Zhang, Q. Zhang, and J. Bernholc, European Research Conference on Electronic Structure of Solids: Surfaces, Interfaces, and Localized Defects, Thessaloniki, Greece, September 1993.

 

35.       "Structure, energetics and shape of large fullerenes – implications for buckyonions," A. Maiti, C. J. Brabec, and J. Bernholc, MRS Fall Meeting, Boston, Massachusetts, November 1993.

 

36.       "Quantum Molecular Dynamics Simulations of Materials," J. Bernholc, in Tutorial NSF Supercomputer Centers: What do they offer, APS March Meeting, Pittsburgh, PA, March 1994.

 

37.       "Theory of Diffusion in GaAs/AlAs Superlattices," J. Bernholc, B. Chen, C. Wang, and Q.-M. Zhang, APS March Meeting, Pittsburgh, Pennsylvania, 1994.

 

38.       "Ab initio and classical MD simulations of diffusion and growth," J. Bernholc, P. Boguslawski, C. J. Brabec, B. Chen, A. Maiti, C. Roland, Q. Zhang, and Z. Zhang, MRS Spring Meeting, San Francisco, California, April 1994.

 

39.       "Calculated Properties of Native Defects in Wurtzite GaN and AlN," P. Boguslawski, E. L. Briggs, T. A. White, and J. Bernholc, Fifth Intern. Conf. on Semi-Insulating III-V Compounds, Warsaw, Poland, June 1994.

 

40.       "Formation Entropies of Defects in Semiconductors," S. A. Kajihara, D. Sullivan, Q.-M. Zhang, and J. Bernholc, The Sixth Annual Workshop on Recent Developments in Electronic Structure Algorithms, Santa Barbara, California, June 1994.

 

41.       "Ab Initio Molecular Dynamics on the Cray T3D," Q.M. Zhang, V. Shaffer, P. Boguslawski, C.M. Roland, and J. Bernholc, The Sixth Annual Workshop on Recent Developments in Electronic Structure Algorithms, Santa Barbara, California, June 1994.

 

42.       "Structure of steps on Si(100) surface and ad-atom diffusion," J. Bernholc, P. Boguslawski, C. Roland, Q. Zhang, and Z. Zhang, Electronic Materials Conference, Boulder, Colorado, June 1994.

 

43.       "Native Defects and Impurities in Wide Gap Nitrides," P. Boguslawski, E. Briggs, T. A. White, and J. Bernholc, Gordon Conference on Point Defects, Line Defects and Interfaces in Semiconductors, Plymouth, NH, August 1994.

 

44.       "Theory of Diffusion in Gaas/AlAs Superlattices," J. Bernholc, B. Chen, Q.-M. Zhang, C. Wang, S. K. Kajihara, and D. Sullivan, 22nd Intern. Conf. on the Phys. of Semiconductors, Vancouver, Canada, August 1994.

 

45.       "Defects - Overview," J. Bernholc, Second Workshop on Wide Bandgap Nitrides, St. Louis, MO, October 1994.

 

46.       "Large scale ab initio simulations of materials," J. Bernholc, P. Boguslawski, E. L. Briggs, S. A. Kajihara, C. Roland, D. J. Sullivan, M. Wensell, Q.-M. Zhang and Z. Zhang, Mardi Gras Conference on High Performance Computing Technologies and Scientific Applications, Baton Rouge, Louisiana, February, 1995.

 

47.       "Theory of Native Defects and Doping in Wide Band Gap Nitrides," P. Boguslawski, E. L. Briggs, M. Zochowski, and J. Bernholc, APS March Meeting, San Jose, California, 1995.

 

48.       "Large scale electronic structure calculations using multigrid methods." E. L. Briggs, D. J. Sullivan, and J. Bernholc, High Performance Computing Symposium 95 at the Simulation Multi-Conference, Phoenix, Arizona, April 1995.

 

49.       "Native defects in GaN," P. Boguslawski, E. L. Briggs, and J. Bernholc, 24th International School on the Physics of Semiconducting Compounds, Jaszowiec, Poland, May 1995.

 

50.       "Electronic Structure Calculations on a Real Space Mesh with Multigrid Acceleration," E. L. Briggs, D. J. Sullivan, C. J. Brabec, and J. Bernholc, Seventh Annual Workshop on Recent Developments in Electronic Structure Algorithms, St. Mary's City, Maryland, May 1995.

 

51.       "Theory and simulations of nanotube growth," A. Maiti, C. J. Brabec, C. Roland, and J. Bernholc, 187th Electrochemical Society Spring Meeting, Reno, Nevada, May 1995.

 

52.       "Theory of doping, electron affinity, and ALE growth of diamond," J. Bernholc, S. A. Kajihara, M. G. Wensell, Z. Zhang, and A. Antonelli, Meeting of the New England Section of the American Vacuum Society, Burlington, Massachusetts, June 1995.

 

53.       "Ab initio studies of the diffusion of Si ad-atoms over flat and stepped Si(100) surfaces," C. Roland, Q.-M. Zhang, M. G. Wensell, P. Boguslawski, and J. Bernholc, Fourth International Conference on Advanced Materials, Cancun, Mexico, August 1995.

 

54.       "Ab Initio Simulations of Materials," J. Bernholc, PATP Scientific Conference, Pasadena, California, August 1995.

 

55.       "Ab Initio Simulations of Materials," J. Bernholc, P. Boguslawski, C. Brabec, E. L. Briggs, A. Maiti, C. Roland, D. J. Sullivan, M. Wensell, Q.-M. Zhang and Z. Zhang, International Symposium on the Science and Technology of Atomically Engineered Materials, Richmond, Virginia, November 1995.

 

56.       "Simulations of crystal growth: Step flow and low-temperature growth," C. Roland, G. H. Gilmer, Q.-M. Zhang, P. Boguslawski, and J. Bernholc, MRS Fall Meeting, Boston, Massachusetts, December 1995.

 

57.       "Electronic Structure Calculations on a Real Space Mesh with Multigrid Acceleration,"  D. J. Sullivan, E. L. Briggs, C. J. Brabec, and J. Bernholc, MRS Fall Meeting, Boston, Massachusetts, December 1995.

 

58.       "Growth Properties of Nanotubes," C. J. Brabec, A. Maiti, C. Roland, and J. Bernholc, MRS Fall Meeting, Boston, Massachusetts, December 1995.

 

59.        "(Negative) Electron Affinity of AlN and AlGaN alloys," R. J. Nemanich, M. C. Benjamin, S. P. Bozeman, M. D. Bremser, S. W. King, B. L. Ward, R. F. Davis, B. Chen, Z. Zhang, and J. Bernholc, MRS Fall Meeting, Boston, Massachusetts, December 1995.

 

60.       "Real space multigrid methods for large scale calculations," J. Bernholc, E. L. Briggs, D. J. Sullivan and C. J. Brabec, Total Energy and Force Workshop, Paris, France, January 1996.

 

61.       "Theory of Nitrides," J. Bernholc, P. Boguslawski, E. L. Briggs, M. Buongiorno Nardelli, B. Chen, K. Rapcewicz, B. Yakobson, and Z. Zhang, Third Workshop on Wide Bandgap Nitrides, St. Louis, Missouri, March 1996.

 

62.       "Theory of Carbon Nanotube Growth and Bending," A. Maiti, C. J. Brabec, C. Roland, and J. Bernholc, APS March Meeting, St. Louis, Missouri, 1996.

 

63.       "Multigrid Methods in Electronic Structure Calculations," E. L. Briggs, D. J. Sullivan, and J. Bernholc, APS March Meeting, St. Louis, Missouri, 1996.

 

64.       "Theory of native defects, surfaces and interfaces of GaN, AlN, and SiC," J. Bernholc, P. Boguslawski, E. L. Briggs, M. Buongiorno Nardelli, B. Chen, K. Rapcewicz, and Z. Zhang, MRS Spring Meeting, San Francisco, California, April 1996.

 

65.       "Theory of Surfaces and Interfaces in Wide Gap Nitrides," K. Rapcewicz, B. Chen, Z. Zhang, and J. Bernholc, Spring Meeting of the Electrochemical Society, Los Angeles, California, May 1996.

 

66.       "Evaluation of Surface Energies Along Low Symmetry Directions," K. Rapcewicz, B. Chen, B. Yakobson, and J. Bernholc, Eight Annual Workshop on Recent Developments in Electronic Structure Algorithms, Minneapolis, Minnesota, June 1996.

 

67.       "Growth and Elastic Properties of Nanotubes," A. Maiti, C. Brabec, C. Roland, B. Yakobson, and J. Bernholc, Eight Annual Workshop on Recent Developments in Electronic Structure Algorithms, Minneapolis, Minnesota, June 1996.

 

68.       "Real-Space Multigrid Methods in Electronic Structure Calculations," E. L. Briggs, D. J. Sullivan, and J. Bernholc, CECAM Workshop on Grid, Multigrid and Wavelet Methods in Electronic Structure Calculations, Lyon, France, July 1996.

 

69.       "Ab Initio Simulations of the Si (100) Surface: Step Flow and Melting," C. Roland, M. Wensell, Q.M. Zhang, P. Boguslawski and J. Bernholc, Workshop on Dynamics of Crystal Surfaces and Interfaces, Traverse City, Michigan, August 1996.

 

70.       "DFT Simulations Using a Real Space Grid," J. Bernholc, C. Brabec, E. L. Briggs, M. Buongiorno Nardelli, K. Rapcewicz, C. Roland, D. J. Sullivan, and M. Wensell, Eighth International Workshop on Computational Condensed Matter Physics: Total Energy and Force Methods, Trieste, Italy, January 1997.

 

71.       "Theory of Surfaces and Interfaces In Wide-Gap Nitrides," M. Buongiorno Nardelli, K. Rapcewicz, and J. Bernholc, Workshop on Wide Band Gap Semiconductors: Defects and Fundamental Parameters, Research Triangle Park, NC, January 1997.

 

72.       "Development and Applications of Real-Space Multigrid Methodology for Large-Scale Electronic Structure Problems" (plenary), J. Bernholc, E. L. Briggs, D. J. Sullivan, C. J. Brabec, M. Buongiorno Nardelli, K. Rapcewicz, C. Roland and M. Wensell, 37th Sanibel Symposium, Quantum Theory Project, St. Augustine, Florida, March 1997.

 

73.       "Real-Space Multigrid Calculations for Surfaces, Interfaces, and Proteins," J. Bernholc, C. Brabec, E. L. Briggs, M. Buongiorno Nardelli, K. Rapcewicz, C. Roland,and M. Wensell, APS March Meeting, Kansas City, Missouri, March 1997.

 

74.       "Theory of Surfaces and Interfaces In Wide-Gap Nitrides," K. Rapcewicz, M. Buongiorno Nardelli, and J. Bernholc, APS March Meeting, Kansas City, Missouri, March 1997.

 

75.       "Simulations of Materials at Multiple Length and Time Scales," J. Bernholc, C. Brabec, E. L. Briggs, M. Buongiorno Nardelli, K. Rapcewicz, C. Roland, M. Wensell, and B. I. Yakobson, Workshop on Dynamics of Microstructural Evolutions, Ann Arbor, Michigan, April 1997.

 

76.       "Nanomechanics of Carbon Tubules and Their Self-Assembled 3D Arrays," B .I. Yakobson, M. P. Campbell, C. J. Brabec, and J. Bernholc, 213th National ACS Meeting, San Francisco, April 1997.

 

77.       "Structural Mechanics, Stiffness and Strength of Carbon Nanotubes," B. I. Yakobson, M. Buongiorno Nardelli, M.-P. Campbell, C. J. Brabec, and J. Bernholc, ECS 191st Meeting, Montreal, May 1997.

 

78.       "Theory of Growth and Mechanical Properties of Carbon Nanotubes," J. Bernholc, C. J. Brabec, M. Buongiorno Nardelli, M.-P. Campbell, A. Maiti, C. Roland, and B. I. Yakobson, Workshop on Carbon Nanotubes - Opportunities, Requirements and Challenges, Houston, May 1997.

 

79.       "Theory of surfaces and interfaces in wide-gap nitrides," M. Buongiorno Nardelli, K. Rapcewicz, and J. Bernholc, The Ninth Annual Workshop on Recent Developments in Electronic Structure Algorithms, Ithaca, New York, May 1997.

 

80.       "Real-Space Multigrid Calculations for Surfaces, Interfaces, and Proteins," E. L. Briggs, C. J. Brabec, D. J. Sullivan, M. G. Wensell, and J. Bernholc, Symposium on Quantum Theory and Simulation of Bulk, Surface and Interface Phenomena, Raleigh, NC, June 1997.

 

81.       "Theory of Growth and Mechanical Properties of Carbon Nanotubes," J. Bernholc, C. J. Brabec, M. Buongiorno Nardelli, M.-P. Campbell, A. Maiti, C. Roland, and B. I. Yakobson, Workshop on the Science of Carbon Nanotubes, Lexington, Kentucky, July 1997.

 

82.       "A Real-Space Multigrid Approach to Large-Scale Electronic Structure Calculations," J. Bernholc, E. L. Briggs, D. J. Sullivan, C. J. Brabec and M. Wensell, SIAM Annual Meeting, Stanford, California, July 1997.

 

83.       "Surfaces of Semiconductor Alloys by ab-initio calculations," First International Symposium on Surface Spectroscopy and Related Methods, P. Boguslawski and J. Bernholc, Poznan, Poland, July 1997.

 

84.       "Real-Space Multigrid Calculations for Surfaces, Nanotubes and Proteins," J. Bernholc, E. L. Briggs, C. Bungaro, M. Buongiorno Nardelli, M. Ramamoorthy, K. Rapcewicz, C. Roland, M. G. Wensell, B. I. Yakobson, C. J. Brabec and D. J. Sullivan, Workshop on Computational Materials Physics in the Southeast, Nashville, Tennessee, November 1997.

 

85.       "Theory of Surfaces, Adsorbates, Heterostructures, Defects and Ordering in Nitride Semiconductors," K. Rapcewicz, P. Boguslawski, E. L. Briggs, C. Bungaro, M. Buongiorno Nardelli and J. Bernholc, workshop on Surface Morphology, Interfaces, and Growth of the III-Nitrides, Ringberg Castle, Germany, January 1998.

 

86.       "Real-Space Multigrid Calculations for Surfaces, Nanotubes and Proteins," J. Bernholc, E. L. Briggs, C. Bungaro, M. Buongiorno Nardelli, M. Ramamoorthy, K. Rapcewicz, C. Roland, M. G. Wensell, B. I. Yakobson, C. J. Brabec and D. J. Sullivan, Symposium on Atomic-Level Simulation of Materials: New Methods and Novel Applications,Annual ASM/TMS meeting, San Antonio, Texas, February 1998.

 

87.       "Donors, Defects, and Surface Segregation in AlxGa1-xN Alloys," P. Boguslawski, K. Rapcewicz, E. L. Briggs and J. Bernholc, APS March Meeting, Los Angeles, California (1998).

 

88.       "Wide-gap nitrides: from growth morphology to device behavior," M. Buongiorno Nardelli, K. Rapcewicz, C. Bungaro, E. L. Briggs and J. Bernholc, APS March Meeting, Los Angeles, California (1998).

 

89.       "Atomistic simulations of carbon nanotube yield and fragmentation,". B. I. Yakobson, M. Buongiorno Nardelli, C. J. Brabec, J. Bernholc, Electrochemical Society Spring Meeting, San Diego, California, May 1998.

 

90.       "Growth, Closure, and Breakage Mechanisms of Nanotubes," J. Bernholc, M. Buongiorno Nardelli, C. J. Brabec, A. Maiti, C. Roland and B. I. Yakobson, The Tenth Annual Workshop on Recent Developments in Electronic Structure Algorithms, Philadelphia, Pennsylvania, May 1998.

 

91.       "Theory of Growth and Mechanical Properties of Nanotubes," M. Buongiorno Nardelli, C. Roland, B. I. Yakobson and J. Bernholc, XIV Congress of the Italian Physical Society, Vicenza, Italy, May 1998.

 

92.       "Doping and segregation effects in AlGaN systems," P. Boguslawski and J. Bernholc, Tenth International Conference on Semiconducting and Insulating Materials, Berkeley, California, June 1998.

 

93.       "Growth Mechanisms of Carbon Nanotubes," J. Bernholc, C. J. Brabec, M. Buongiorno Nardelli, A. Maiti, and C. Roland, CECAM Workshop on Simulation of Carbon and Composite BxCyNz Nanotubes, Lyon, France, September 1998.

 

94.       "Plasticity, Fracture and Mechanical Load in Carbon Nanotubes," M. Buongiorno Nardelli, B. I. Yakobson and J. Bernholc, CECAM Workshop on Simulation of Carbon and Composite BxCyNz Nanotubes, Lyon, France, September 1998.

 

95.       "Massively Parallel Simulations of Surfaces and Nanotubes," J. Bernholc, E. L. Briggs, C. Bungaro, M. Buongiorno Nardelli, M. Ramamoorthy, K. Rapcewicz, C. Roland, M. G. Wensell, and B. I. Yakobson. Southeastern Regional Meeting of the American Chemical Society, Research Triangle Park, November 1998.

 

96.       "Ab initio molecular dynamics: real space approaches and methodology," C. Roland, J. Bernholc, E.L. Briggs and D. Sullivan, Research school on computational methods in condensed matter physics, Sjoekulla, Finland, October 1998.

 

97.       "Kinetics and growth of diverse material systems: Si (100) step flow and carbon nanotubes," C. Roland, J. Bernholc, C. Brabec, E.L. Briggs, M. Buongiorno Nardelli, A. Maiti and M.G. Wensell, Research school on computational methods in condensed matter physics, Sjoekulla, Finland, October 1998.

 

98.       "Mechanical properties of carbon nanotubes," M. Buongiorno Nardelli, D. Orlikowsky, C. Roland, B.Yakobson and J. Bernholc, Ninth International Workshop on Computational Condensed Matter Physics: Total Energy and Force Methods, Trieste, Italy, January 1999.

 

99.       "Theory of growth and mechanical properties of nanotubes," J. Bernholc, M. Buongiorno Nardelli, C. Roland and B. I. Yakobson, APS Centennial Meeting, Atlanta, March 1999.

 

100.   "Surface effects in impurity incorporation, alloying and the formation of inversion domains in GaN," K. Rapcewicz, P. Boguslawski, C. Bungaro and J. Bernholc, APS Centennial Meeting, Atlanta, March 1999.

 

101.   "Large-Scale Simulations and Design of Nanoscale Materials and Devices: Structural, Mechanical and Electrical Properties of Nanotubes," J. Bernholc, E. L. Briggs, M. Buongiorno Nardelli, J.-L. Fattebert, D. Orlikowski, and C. Roland, Engineering Foundation Conference on Nanocomposite Materials: Design and Applications, Girdwood, Alaska, March 1999.

 

102.   "Non-orthogonal Localized Orbitals for Large-Scale Density-Functional Calculations with Multigrid Acceleration," J.-L. Fattebert and J. Bernholc, The Eleventh Annual Workshop on Recent Developments in Electronic Structure Algorithms, Urbana-Champaign, Illinois, May 1999.

 

103.   "Electronic Transport from Localized Orbital Hamiltonians: Application to Carbon Nanotubes," M. Buongiorno Nardelli, J.-L. Fattebert and J. Bernholc, The Eleventh Annual Workshop on Recent Developments in Electronic Structure Algorithms, Urbana-Champaign, Illinois, May 1999.

 

104.   "Computational Materials Science at NCSU: Towards Commodity Supercomputing," E. L. Briggs, M. Wensell and J. Bernholc, 5th Annual LinuxExpo, 1st Annual ExtremeLinux Track, Raleigh, North Carolina, May 1999.

 

105.   "Mechanical Properties and Transport in Carbon Nanotubes," J. Bernholc, M. Buongiorno Nardelli, J.-L. Fattebert, D. Orlikowski, R. Roland and Q. Zhao, International Workshop on the Science and Application of Nanotubes, East Lansing, Michigan, July 1999.

 

106.   "Mechanical properties of carbon nanotubes," M. Buongiorno Nardelli, J.-L. Fattebert, D. Orlikowski, C. Roland and J. Bernholc, Fullerenes 99, Castera Verduzan, France, August 1999.

 

107.   "Atomic Transformations and Quantum Transport in Carbon Nanotubes," J. Bernholc, M. Buongiorno Nardelli, J.-L. Fattebert, D. Orlikowski, R. Roland and Q. Zhao, Workshop on Nanotechnology in Carbon and Related Materials, Brighton, United Kingdom, September 1999.

 

108.   "Atomic Transformations and Quantum Transport in Carbon Nanotubes," J. Bernholc, M. Buongiorno Nardelli, J.-L. Fattebert, D. Orlikowski, R. Roland, F. Rose and Q. Zhao, MRS Fall Meeting, Boston, November 1999.

 

109.   "Surface Optical Anisotropy From Ab Initio Calculations," W. G. Schmidt, E. L. Briggs, J Bernholc and F Bechstedt, MRS Fall Meeting, Boston, November 1999.

 

110.   "Surface Optical Anisotropy From Ab Initio Calculations," W. G. Schmidt, J Bernholc and F Bechstedt, 27th Conference on the Physics and Chemistry of Semiconductor Interfaces, Salt Lake City, Utah, January 2000.

 

111.   "Massively Parallel Ab Initio Simulations for Surfaces and Nanotubes," J. Bernholc, E. L. Briggs, M. Buongiorno Nardelli, J.-L. Fattebert, D. Orlikowski, C. Roland, W. G. Schmidt, Q. Zhao, and F. Bechstedt, Mardi Gras Conference on Materials Design: Experimental and Computational Challenges, Baton Rouge, Louisiana, March 2000.

 

112.   "Ab initio simulations of semiconductors and fullerenes," J. Bernholc, E. L. Briggs, M. Buongiorno Nardelli, J.-L. Fattebert, D. Orlikowski, C. Roland, W. G. Schmidt, Q. Zhao, and F. Bechstedt, workshop entitled "Fifteen years of the Car-Parrinello method in Physics and Chemistry," Minneapolis, Minnesota, March 2000.

 

113.   "Surface Optical Anisotropy From Ab Initio Calculations," W. G. Schmidt, J Bernholc and F Bechstedt, APS March Meeting, Minneapolis, Minnesota, March 2000.

 

114.   "Theory of electronic and transport properties of carbon nanotubes," M. Buongiorno Nardelli, J.-L. Fattebert, D. Orlikowski, C. Roland and J. Bernholc, APS March Meeting, Minneapolis, Minnesota, March 2000.

 

115.   "Large-scale, massively parallel quantum molecular dynamics simulations: applications to surfaces and nanotubes," J. Bernholc, E. L. Briggs, M. Buongiorno Nardelli, W. G. Schmidt,  D. J. Sullivan, C. Roland and M. Wensell, NATO Workshop on Multiscale Computational Methods in Chemistry and Biology, Eilat, Israel, April 2000.

 

116.   "Mechanical deformations and electronic transport in carbon nanotubes," M. Buongiorno Nardelli, J.-L. Fattebert, D. Orlikowski, C. Roland, B. Yakobson and J. Bernholc, MRS Spring Meeting, San Francisco, California, April 2000.

 

117.   "Multigrid methods in ab initio simulations of materials," J. Bernholc, E. L. Briggs, M. Buongiorno Nardelli, J.-L. Fattebert, W. G. Schmidt, Q. Zhao, and F. Bechstedt, 3rd SIAM Conference on Mathematical Aspects of Materials Science, Philadelphia, Pennsylvania, May 2000.

 

118.   "Large-Scale Calculations in Condensed Matter Physics: Methods and Examples," J. Bernholc, 39th International School on the Physics of Semiconducting Compounds, Jaszowiec, Poland, May 2000.

 

119.     "Theory of electronic and transport properties of carbon nanotubes," M. Buongiorno Nardelli, J.-L. Fattebert, D. Orlikowski, C. Roland and J. Bernholc, Psi-k Conference, Schwäbisch Gmünd, Germany, August 2000.

 

120.   "Polarization and strain effects at interfaces," J. Bernholc, P. Boguslawski, M. Buongiorno Nardelli, and K. Rapcewicz, Workshop on Polarization Effects on Semiconductors, Glacier Park, Montana, August 2000.

 

121.   "Atomic transformations, strength, plasticity and electron transport in strained carbon nanotubes," J. Bernholc, M. Buongiorno Nardelli, D. Orlikowski, C. Roland and Q. Zhao, European Science Foundation Workshop on Fiber Fracture, Palma de Mallorca, Spain, October 2000.

 

122.    "Quantum Transport in Nanotube-Based Structures," M. Buongiorno Nardelli, J.-L. Fattebert, V. Meunier, and J. Bernholc, Mardi Gras Conference on "Multiscale Simulation, Theoretical, and Experimental Approaches to Deformation, Friction, Fatigue, and Fracture, Baton Rouge, Louisiana, February 2001.

 

123.   "Theoretical Studies of Carbon Nanotubes: Atomic Deformations and Quantum Transport," J. Bernholc, M. Buongiorno Nardelli, J.-L. Fattebert, V. Meunier, D. Orlikowski, C. Roland, and Q. Zhao, APS March Meeting, Seattle, March 2001.

 

124.   "Realistic calculations of surface optical properties: The influence of defects, self-energy and excitonic effects," W. G. Schmidt, P. H. Hahn, F. Bechstedt, W. Lu, E. L. Briggs, and J Bernholc, Thirteenth Annual Workshop on Recent Developments in Electronic Structure Algorithms, Princeton, New Jersey, June 2001.

 

125.   "Theoretical studies of quantum transport, pyro- and piezo-electric effects and lithium intercalation," J. Bernholc, M. Buongiorno Nardelli, J.-L. Fattebert, V. Meunier, C. Roland, and Q. Zhao, International Workshop on the Science and Application of Nanotubes 'Nanotubes 01', Potsdam, Germany, July 2001.

 

126.   "Atomic transformations, strength, plasticity and electron transport in carbon nanotubes," J. Bernholc, M. Buongiorno Nardelli, V. Meunier, D. Orlikowski, C. Roland and Q. Zhao, Symposium on Modeling and Simulation of Micro and Nano Systems, 6th U.S. National Congress on Computational Mechanics, Dearborn, Michigan, August 2001.

 

127.   "Theoretical investigations of quantum transport, pyroelectric effects and Li intercalation in nanotubes," J. Bernholc, M. Buongiorno Nardelli, J.-L. Fattebert, V. Meunier, C. Roland, and Q. Zhao, Workshop on Nanotechnology in Carbon and Related Materials, Brighton, United Kingdom, September 2001.

 

128.   "Grid-optimized localized orbitals and nearly O(N) ab initio calculations of quantum conductance," J. Bernholc, M. Buongiorno Nardelli, and J.-L. Fattebert, CECAM Workshop on local orbitals and linear-scaling ab initio calculations, Lyon, France, September 2001.

 

129.   "Nanotube Electronic and Transport Properties," J. Bernholc, M. Buongiorno Nardelli, J.-L. Fattebert, D. Orlikowski, C. Roland and Q. Zhao, IUVSTA 15th International Vacuum Congress, San Francisco, October 2001.

 

130.   "Atomic Transformations, Electronic Properties and Quantum Transport in Nanotubes," J. Bernholc, M. Buongiorno Nardelli, J.-L. Fattebert, V. Meunier, C. Roland and Q. Zhao, 68th Annual Meeting of the Southeastern Section of the APS, Charlottesville, Virginia, November 2001.

 

131.   "Quantum transport in nanotube-based structures," M. Buongiorno Nardelli, J.-L. Fattebert and J. Bernholc, MRS Fall Meeting, Boston, November 2001.

 

132.   "Surface optical properties calculated from first principles: The influence of defects, self-energy and excitonic effects," W.G. Schmidt, P.H. Hahn, F. Bechstedt, W. Lu, J. Bernholc, APS March Meeting, Indianapolis, Indiana, 2002.

 

133.   "Multigrid DFT calculations, optimized localized orbitals and nearly O(N) calculations of quantum transport," J. Bernholc, E. L. Briggs, M. Buongiorno Nardelli, J.-L. Fattebert, W. Lu, V. Meunier, S. Nakhmanson, W. G. Schmidt, and Q. Zhao, Workshop on Linear Scaling Electronic Structure Methods, Institute for Pure and Applied Mathematics, University of California Los Angeles, April 2002.

 

134.   "Mechanical Transformations, Strength, Pyroelectricity, and Electron Transport in Nanotubes," J. Bernholc, M. Buongiorno Nardelli, V. Meunier, S. Nakhmanson, D. Orlikowski, C. Roland and Q. Zhao, 2002 International Conference on Computational Nanoscience and Nanotechnology, San Juan, Puerto Rico, April 2002.

 

135.   "Quantum mechanics on the nanoscale: from electronic structure to virtual materials," J. Bernholc, M. Buongiorno Nardelli, J.-L. Fattebert, V. Meunier, S. Nakhmanson, C. Roland, W. G. Schmidt, and Q. Zhao, DOE Workshop on Theory and Modeling in Nanoscience, San Francisco, California, May 2002.

 

136.   "Electronic, Structural, and Transport Properties of Nanotubes," J. Bernholc, M. Buongiorno Nardelli, V. Meunier, S. Nakhmanson, C. Roland, and Q. Zhao, Workshop on Computational Nanotechnology: Industrial Relevance and Applications, Washington, DC, May 2002.

 

137.   "Polarization effects in nanotube structures," M. Buongiorno Nardelli, J. Bernholc, A. Calzolari, N. Marzari, V. Meunier, S. Nakhmanson, C. Roland, I. Souza, Fourteenth Annual Workshop on Recent Developments in Electronic Structure Algorithms, Berkeley, California, June 2002.

 

138.   "Atomic Transformations, Electronic Properties And Quantum Transport In Nanotubes, J. Bernholc, M. Buongiorno Nardelli," V. Meunier, S. Nakhmanson, C. Roland and Q. Zhao, 54th Southeast Regional Meeting of the American Chemical Society, Charleston, South Carolina, November 2002.

 

139.   “Identification of Surface Structures by Their Optical Signatures: Calculations and Comparisons with Experiment,” J. Bernholc, W. Lu, W. G. Schmidt, S. Wang, and P. Hahn, 30th Conference on the Physics and Chemistry of Semiconductor Interfaces, Salt Lake City, Utah, January 2003.

 

140.   “Designing novel polar materials through computer simulations,” S. Nakhmanson, M. Buongiorno-Nardelli and J. Bernholc, Mardi Gras Physics Conference, Louisiana State University, Baton Rouge, LA, February 2003.

 

141.   "Large-Scale Multigrid Simulations of Novel Materials and Nanoscale Devices," J. Bernholc, E. L. Briggs, M. Buongiorno Nardelli, J.-L. Fattebert, W. Lu, V. Meunier, S. Nakhmanson, W. G. Schmidt, and Q. Zhao, 225th ACS National Meeting, New Orleans, Louisiana, March 2003.

 

142.   “Quantum Transport Theory in Carbon Nanostructures,” V. Meunier, W. Shelton, T. Zacharia, J.-C. Charlier, C. Roland, J. Bernholc, M. Buongiorno Nardelli, 2003 MRS Spring Meeting, San Francisco, California, April 2003.

 

143.   "DFT-optimized localized orbitals and nearly O(N) calculations of quantum transport," J. Bernholc, M. Buongiorno Nardelli, J.-L. Fattebert, W. Lu, and Q. Zhao, CECAM-ESF/Psi-k Workshop on Electronic Transport in Molecular Systems, Lyon, France, June 2003.

 

144.   "An interdisciplinary multiscale education of today's science/engineering students", C. Roland, C. Sagui, and J. Bernholc, International Research Training Group: Self-Assembled Nanostructures Workshop, TU-Berlin, Germany, June 2003.

 

145.   "Calculation of surface optical properties: From qualitative understanding to quantitative predictions," W. G. Schmidt, K. Seino, P. H. Hahn, F. Bechstedt, W. Lu, S. Wang, and J. Bernholc, 3rd International Conference on Spectroscopic Ellipsometry- ICSE-3, Vienna, Austria, July 2003.

 

146.   “Simulations of nanomaterials,” J. Bernholc , Fall Creek Falls Workshop on High-End Computing in Science and Engineering, Fall Creek Falls, TN, October 2003.

 

147.   "Theory and simulations of nanotubes, nanowires and complex surface structures, J. Bernholc, M. Buongiorno Nardelli, W. Lu, V. Meunier, W. G. Schmidt, S. Wang and Q. Zhao, 12th Mardigras Conference on Materials and Modeling for Information Technology, Baton Rouge, LA, February 2004.

 

148.   "Theory and simulations of nanotubes, nanowires and ferroelectric polymers," J. Bernholc, M. Buongiorno Nardelli, W. Lu, V. Meunier, S. Nakhmanson, W. G. Schmidt, S. Wang and Q. Zhao, Indo-US workshop on Nanoscale materials: From Science to Technology, Puri, India, April 2004.

 

149.   "Theory and simulations of nanotubes, nanowires and ferroelectric polymers," J. Bernholc, M. Buongiorno Nardelli, W. Lu, V. Meunier, S. Nakhmanson, W. G. Schmidt, S. Wang and Q. Zhao, MRS Spring Meeting, San Francisco, April 2004.

 

150.   "Simulations of nanotube-based structures and devices," J. Bernholc, M. Buongiorno Nardelli, W. Lu, V. Meunier, S. Nakhmanson and Q. Zhao, Conference on Foundations of Nanoscience: Self-assembled Architectures and Devices," Snowbird, Utah, April 2004.

 

151.   "Mechanical and Polarization Properties of Nanostructures," J. Bernholc, M. Buongiorno Nardelli, V. Meunier, S. Nakhmanson, and Q. Zhang, 3rd International Conference on Computational Modeling and Simulation of Materials, Special Symposium “Modeling and Simulating Materials Nanoworld,” Acireale (CT), Sicily, Italy, June 2004.

 

152.   "Atomic Scale Design of Nanostructures," J. Bernholc, M. Buongiorno Nardelli, W. Lu, V. Meunier, S. Nakhmanson, W. G. Schmidt, S. Wang, and Q. Zhao, Southeastern Regional Meeting of the American Chemical Society, Research Triangle Park, November 2004.

 

153.   "Atomic Scale Design of Nanostructures," J. Bernholc, M. Buongiorno Nardelli, W. Lu, V. Meunier, S. Nakhmanson, W. G. Schmidt, S. Wang, and Q. Zhao, MRS Fall Meeting, Boston, Massachusetts, November 2004.

 

154.   "Multigrid Simulations of Nanoscale Materials and Devices," J. Bernholc, E. L. Briggs, M. Buongiorno Nardelli, J.-L. Fattebert, P. Hahn, W. Lu, V. Meunier, S. Nakhmanson, W. G. Schmidt, and Q. Zhao, SIAM Conference on Computational Science & Engineering, Orlando, Florida, February 2005.

 

155.   "Multigrid Simulations of Nanoscale Materials and Devices," J. Bernholc, W. Lu, M. Buongiorno Nardelli, V. Meunier, S. Nakhmanson, P. Hahn, W. G. Schmidt, and Q. Zhao, CECAM/ESF/PsiK Workshop on "State-of-the-art, developments and perspectives of real-space electronic structure techniques in condensed matter and molecular physics," Lyon, France, June 2005.

 

156.   "Non-equilibrium quantum transport in nanoscale devices: an efficient O(N) approach," W. Lu, V. Meunier, S. Wang, Q. Zhao, and J. Bernholc, Seventeenth Annual Workshop on Recent Developments in Electronic Structure Algorithms, Ithaca, New York, June 2005.

 

157.   “Linear-scaling DFT calculations of electronic structure and quantum transport,” W. Lu, V. Meunier, S. Wang, Q. Zhao, and J. Bernholc, The Second National Leadership Computational Facility Computational Chemistry Workshop, Oak Ridge, Tennessee, August 2005.

 

158.   “Atomic Scale Design of Nanostructures,” J. Bernholc, W. Lu, S. Nakhmanson, M. Buongiorno Nardelli, V. Meunier, P. Hahn, W. G. Schmidt, S. Wang, and Q. Zhao, Workshop on Functional Materials, Athens, Greece, September 2005.

 

159.   “Atomic Scale Design of Nanostructures,” J. Bernholc, W. Lu, S. Nakhmanson, M. Buongiorno Nardelli, V. Meunier, P. Hahn, W. G. Schmidt, S. Wang, and Q. Zhao, Workshop on Multiscale Modeling in Condensed Matter and Materials Sciences, Institute for Pure and Applied Mathematics, University of California, Los Angeles, California, October 2005.

 

160.   "Density Functional Theory Studies of Quantum Transport in Molecular Systems, V. Meunier, W. Lu, B. G. Sumpter, J. Bernholc, 46th Sanibel Symposium, St. Simons Island, Florida, February 2006.

 

161. "Molecular Nanoelectronics : Simulating and Designing Devices on the Nanoscale," V. Meunier, B. Sumpter, W. Lu, and J. Bernholc, “2006: Frontiers in Chemical Physics Work-shop,” University of Tennessee, Knoxville, February 2006.

 

162. "Quantum transport in nanodevices," J. Bernholc, W. Lu, M. Buongiorno Nardelli, G. Kim, V. Meunier, F. Ribeiro, S. Wang, and Q. Zhao, 3rd Annual Conference on Foundations of Nanoscience: Self-assembled Architectures and Devices, Snowbird, Utah, April 2006.

 

163. "Modeling of Electronic and Transport Properties," J. Bernholc, W. Lu, M. Buongiorno Nardelli, V. Meunier, S. Nakhmanson, F. Ribeiro, W. G. Schmidt, S. Wang, and Q. Zhao, Joint Nanomaterial Modeling Workshop of the Chemical Industry Vision 2020 and International Technology Roadmap for Semiconductors Working Groups, National Institute for Standards and Technology, Gaithersburg, Maryland, May 2006.

 

164. “Theory, modeling, and simulation of nanoelectronic devices,” V. Meunier, B. Sumpter, W. Lu, and J. Bernholc, 8th International Conference on Nanomaterials (Nano 2006), Ban-galore, India, August 2006.

 

165. “Atomic Scale Design of Nanostructures,” J. Bernholc, W. Lu, S. Nakhmanson, M. Buongiorno Nardelli, G. Kim, V. Meunier, F. Ribeiro, P. Hahn, W. G. Schmidt, S. Wang, and Q. Zhao, 6th NSF-MEXT Joint US-Japan International Symposium for Nanotechnology, Tokyo, Japan, October 2006.

 

166. “Atomic Scale Design of Nanostructures,” J. Bernholc, W. Lu, S. Nakhmanson, M. Buongiorno Nardelli, G. Kim, V. Meunier, F. Ribeiro, P. Hahn, W. G. Schmidt, S. Wang, and Q. Zhao, U.S.-Taiwan Joint Workshop on Frontiers in Nanoscience, Taipei, Taiwan, December 2006.

 

167. "Real space with multigrid acceleration (RMG): parallelization, scaling and its applications in electronic structure and quantum transport," W. Lu, V. Meunier, M. Hodak, S. Wang, Q. Zhao, and J. Bernholc, NWChem Meeting on Science Driven Petascale Computing and Capability Development, Richland, WA, January 2007.

 

168. "First-principles simulations of failure mechanisms, mechanical strength and electrome-chanical response," J. Bernholc, M. Buongiorno Nardelli, W. Lu, S. Wang and Q. Zhao, APS March Meeting, Denver, CO, 2007.

 

169. “Atomic Scale Design of Nanostructures,” J. Bernholc, W. Lu, S. Nakhmanson, M. Buongiorno Nardelli, G. Kim, V. Meunier, F. Ribeiro, P. Hahn, W. G. Schmidt, S. Wang, and Q. Zhao, Spring American Chemical Society Meeting, Chicago, Illinois, March 2007.

 

170. “Atomic Scale Design of Nanostructures,” J. Bernholc, W. Lu, S. Nakhmanson, M. Buongiorno Nardelli, G. Kim, V. Meunier, F. Ribeiro, P. Hahn, W. G. Schmidt, S. Wang, and Q. Zhao, Spring MRS Meeting, San Francisco, California, April 2007.

 

171. "Real-Space Electronic Structure Method with Multigrid Acceleration (RMG)," J. Bernholc, W. Lu, Q. Zhao, F. Ribeiro, S. Wang, M. Hodak, P. Hahn, M. Buongiorno Nardelli, V. Meunier, and G. Schmidt, International Symposium on Theory of Atomic and Molecular Clusters TAMC 5, Richmond, Virginia, May 2007.

 

172. "Atomic Scale Design of Nanostructures," J. Bernholc, Roberto Car 60th Birthday Sympo-sium, Trieste, Italy, June 2007.

 

173. "Real-space multigrid method and its applications," J. Bernholc, W. Lu, M. Hodak. S. Wang, F. Ribeiro, Workshop on linear-scaling ab initio calculations: applications and fu-ture directions, Lyon, France, September 2007.