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Contact Information | |
| NAME | Eric Schwegler | |
| PHONE | (925) 424-3098 | |
| FAX | (925) 422-6594 | |
| schwegler@llnl.gov | ||
| ADDRESS | Lawrence Livermore National Lab Mailstop L-415 Livermore, CA 94551 |
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Research Interests
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| 1. Computational Biology A joint project between the Biology and Biotechnology Research Program, the Computations Directorate, and the Physics Directorate. The goal of the Strategic Initiative in Compuational Biology is to combine LLNL's expertise in biology, simulation methods, and high performance computing to develop a new laboratory core competency in computational biology. One component of this project involves the use of first principles molecular dynamics to examine systems that are relevent to the interaction of DNA with its environement. A) Simulation of liquid water Collaborators: Giulia Galli, and Francois Gygi B) Ion solvation Collaborators: Felice Lightstone, Jody White, Giulia Galli, and Francois Gygi C) Conformation flexibility of dimethyl phosphate in water Collaborators: Giulia Galli, Francois Gygi, and Michael Levitt 2. Liquids under pressure A) Water under pressure Collaborators: Giulia Galli, and Francois Gygi B) Hydrogen flouride under pressure Collaborators: Giulia Galli, Francois Gygi, and Francis Ree |
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Publications
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| Selected | "Application of explicitly correlated Gaussian functions for the calculation of the ground state of the beryllium atom" E. Schwegler, P.M. Kozlowski, and L. Adamowicz, J. Comp. Chem. 14, 566 (1993). "Recurrence relations for calculation of the Cartesian multipole tensor" M. Challacombe, E. Schwegler, and J. Almlöf, Chem. Phys. Lett. 241, 67 (1995) "Modern developments in Hartree-Fock theory: Fast methods for computing the Coulomb matrix" M. Challacombe, E. Schwegler, and J. Almlöf, Computational Chemistry: Review of Current Trends, (Ed. J. Leczszynski, Singapore Publishing, 1996) "Fast assembly of the Coulomb matrix: A quantum chemical tree code" M. Challacombe, E. Schwegler, and J. Almlöf, J. Chem. Phys. 104, 4685 (1996) "Linear scaling computation of the Hartree-Fock exchange matrix" E. Schwegler and M. Challacombe, J. Chem. Phys. 105, 2726 (1996) "Linear scaling computation of the Fock matrix" M. Challacombe and E. Schwegler, J. Chem. Phys. 106, 5526 (1997) "Linear scaling computation of the Fock matrix. II. Rigorous bounds on exchange integrals and incremental Fock builds" E. Schwegler, M. Challacombe and M. Head-Gordon, J. Chem. Phys. 106, 9703 (1997) "A multipole acceptability criterion for electronic structure theory" E. Schwegler, M. Challacombe, and M. Head-Gordon, J. Chem. Phys. 109, 8764 (1998) "Linear scaling computation of the Fock matrix. III. Formation of the exchange matrix with permutational symmetry" E. Schwegler and M. Challacombe, Theor. Chem. Acc. accepted "Linear scaling computation of the Fock matrix. IV. Multipole accelerated formation of the exchange matrix" E. Schwegler and M. Challacombe, J. Chem. Phys. 111, 6223 (1999) "Water under pressure" E. Schwegler, G. Galli, and F. Gygi, Phys. Rev. Lett. 84, 2429 (2000) "The solvation of Na+ in water: first principles simulations" J.A. White, E. Schwegler, G. Galli, and F. Gygi, J. Chem. Phys. submitted "Ab initio molecular dynamics simulation of magnesium ion in water" F. Lightstone, E. Schwegler, G. Galli, and F. Gygi, in preparation "Solvation dynamics of dimethyl phosphate by first principles molecular dynamics" E. Schwegler, G. Galli, and F. Gygi, in preparation "Dissociation of water at high pressure and temperature" E. Schwegler, G. Galli, and F. Gygi, in preparation "Molecular dynamics simulation of hydrogen fluoride under pressure" G. Galli, F. Gygi, F. Ree, and E. Schwegler, in preparation |
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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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