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Contact Information | |
| NAME | Jeffrey C. Grossman | |
| PHONE | (925) 423-6991 | |
| FAX | (925) 422-6594 | |
| grossman3@llnl.gov | ||
| ADDRESS | Lawrence Livermore National Lab 7000 East Avenue, L-415 Livermore, CA 94550 |
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Research Interests
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| My research involves probing structural, optical, and electronic properties of molecular and solid state systems. I have worked with systems in which electron correlation plays an important role, implying a need for accurate many-body calculations. For example, quantum confinement effects in nanoparticles can change the optical gap by an order of magnitude. In addition, I am interested in the prediction of novel properties of real materials. For example, we have recently predicted that C36 could form a high-temperature superconductor.
Some of my current research projects include: 1) Nanostructures in solid state and biotechnology; investigating, e.g., optical properties, surface relaxations, quantum dot arrays, charging effects, and conductivity. 2) Simulations of the porphyrin molecule, including highly accurate gas-phase calculations combined with quantum molecular dynamics calculations of several important reactions with the molecule in water. 3) Quantum Monte Carlo for molecular systems. For example, recently I have carried out a QMC study of the atomization energies for the 55 molecules in the Poples set. The results indicate an overall accuracy of QMC of around 2-2.5 kcal/mol. Cases where the error from experiment is largest have been examined in detail. 4) Continuing work on superconductivity and other properties of C36 molecular solids. In particular, the ground state structure as well as spin multiplicity of C36 are still debated. In addition, we have worked on elucidating the question of strain vs. aromaticity in solid forms. |
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Publications
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| Selected | J. C. Grossman and L. Mitas, "Family of Low-Energy Elongated Sin (n&Mac178;50) Clusters," Phys. Rev. B 52, 16735 (1995). J. C. Grossman and L. Mitas, "Quantum Monte Carlo Determination of Electronic and Structural Properties of Sin Clusters (n&Mac178;20)," Phys. Rev. Lett. 74, 1323 (1995). J. C. Grossman, L. Mitas, and K. Raghavachari, "Structure and Stability of Molecular Carbon: Importance of Electron Correlation," Phys. Rev. Lett. 75, 3870 (1995). L. Mitas and J. C. Grossman, "Quantum Monte Carlo Study of Si and C Molecular Systems," in Recent Advances in Quantum Monte Carlo Methods, ed. W. A. Lester, Jr., (World Scientific Publishing, 1996), pp. 133-161. S. Fantini and J. C. Grossman, "How Likely Is It that Two Classmates Have the Same Birthday?" The Physics Teacher 35, 42 (1997). J. C. Grossman and L. Mitas, "High Accuracy Molecular Heats of Formation and Reaction Barriers: Essential Role of Electron Correlation," Phys. Rev. Lett. 79, 4353 (1997). J. C. Grossman, M. Cote, S. G. Louie, and M. L. Cohen, "Electronic and Structural Properties of Molecular C36," Chem. Phys. Lett. 284, 344 (1998). M. Cote, J. C. Grossman, M. L. Cohen, and S. G. Louie, "Prediction of Superconductivity in Solid C36," Phys. Rev. Lett. 81, 697 (1998). M. Cote, J. C. Grossman, M. L. Cohen, and S. G. Louie, "Theoretical Study of a New Three-Dimensional all-sp2 Structure," Phys. Rev. B 58, 664 (1998). M. Cote, J. C. Grossman, M. L. Cohen, and S. G. Louie, "Electronic, Structural and Superconducting Properties of Molecular and Solid C36," in Proceedings of the 193rd Electrochemical Society Meeting, San Diego, Vol. 6 (The Electrochemical Society, 1998) p. 33. J. C. Grossman, W. A. Lester, Jr., and S. G. Louie, "Cyclopentadiene Stability: Quantum Monte Carlo, Coupled Cluster, and Density Functional Theory Determinations," J. Mol. Phys. 96, 629 (1999). P. G. Collins, J. C. Grossman, M. Cote, M. Ishigami, C. Piskoti, S. G. Louie, M. L. Cohen, A. Zettl, "Scanning Tunneling Spectroscopy of C36," Phys. Rev. Lett. 82, 165 (1999). J. C. Grossman, S.G. Louie, and M. L. Cohen, "Solid C36: Crystal Structures, Formation, and Effects of Doping," Phys. Rev. B (Rapid Comm.) 60, R6941 (1999). J. C. Grossman, A. Mizel, M. Cote, S. G. Louie, and M. L. Cohen, "Transition Metals and Their Carbides and Nitrides: Trends in Electronic and Structural Properties," Phys. Rev. B 60, 6343 (1999). L. Mitas, J.C. Grossman, I. Stich, and J. Tobik, "Silicon Clusters of Intermediate Size: Energetics, Dynamics, and Thermal Effects." Phys. Rev. Lett. 84, 1479 (2000). J. C. Grossman, W. A. Lester, Jr., and S. G. Louie, "Quantum Monte Carlo and Density Functional Theory Characterization of 2-Cyclopentenone and 3-Cyclopentenone Formation from O(3P) + Cyclopentadiene," J. Am. Chem. Soc. 122, 705 (2000). |
| In Press | 17. M. E. Colvin, J. Harrison, K. Wilson, F. Gygi, and J. C. Grossman, "Basis Set Convergence and Superposition Errors in Hydrogen Bonded Dimers: HF-HF and H2O-H2O," to appear in J. Chem. Phys. 18. J. C. Grossman, M. Rohlfing, L. Mitas, S. G. Louie, and M. L. Cohen, "High Accuracy Many-Body Calculational Approaches for Excitations in Solids," to appear in Phys. Rev. Lett. 19. J. C. Grossman, C. Piskoti, S. G. Louie, M. L. Cohen, and A. Zettl, "Large Molecular and Solid C36," to appear as a book chapter in a book on fullerenes. |
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People in the Quantum Simulations Group |
| [Giulia Galli | Lorin Benedict | Stanimir Bonev | Erik Draeger | Jeffrey Grossman | Randy Hood | Burkhard Militzer | Laurent Pizzagalli | Aaron Puzder | Jean-Yves Raty | Fernando Reboredo | Eric Schwegler | Andrew Williamson ] |
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Date last modified: 01/28/02
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