Contact information:
Lawrence Livermore National Laboratory
7000 East Avenue, L-415
Livermore, CA 94550
email: schwegler@llnl.gov
phone: 925-424-3098
fax: 925-422-6594
Eric Schwegler
Research
I am the Quantum Simulations Group Leader in the Physical Sciences Directorate at Lawrence Livermore National Laboratory. My main research interests involve the use of advanced simulations methods to examine the properties of a variety of molecular systems. For example, my research ranges from understanding the complex chemistry of liquids under high pressure and temperature, to simulating the aqueous solvation of biologically-relevant molecules and ions. The main computational tool that I use is first principles molecular dynamics.
Recent publications
T. Ogitsu, F. Gygi, J. Reed. E. Schwegler and G. Galli, “Imperfect crystal and unusual semiconductor: Boron, a frustrated element”, submitted.
E. Schwegler, M. Sharma, F. Gygi and G. Galli, “Melting of ice under pressure”, Proceedings of the National Academy of Sciences 105, 14779 (2008).
M. Sharma, D. Donadio, E. Schwegler and G. Galli, “Probing the properties of water under confinement: Infrared spectra”, Nano Letters 8, 2959 (2008).
Y. Ping, D. Hansen, I. Koslow, T. Ogitsu, D. Prendergast, E. Schwegler, G. Collins and A. Ng, “Dielectric function of warm dense gold”, Physics of Plasmas 15, 056303 (2008).
A. Correa, L. X. Benedict, D. A. Young, E. Schwegler and S. A. Bonev, “A first-principles multi-phase equation of state of carbon under extreme conditions”, Physical Review B 78, 024101 (2008).
G. Cicero, J.C. Grossman, E. Schwegler, F. Gygi and G. Galli, “Water confined in nanotubes and between graphene sheets: A first principle study”, Journal of the American Chemical Society 130, 1871 (2008).
M. Allesch, F.C. Lightstone, E. Schwegler and G. Galli, “First principles and classical molecular dynamics simulations of solvated benzene”, Journal of Chemical Physics 128, 014501 (2008).
D. Orlikowski, A.A. Corea, E. Schwegler and J.E. Klepeis, “A Steinberg-Guinan model for high-pressure carbon: Diamond phase”, Shock Compression of Condensed Matter, in press 2007.
J-Y. Raty, E. Schwegler, S.A. Bonev, “Electronic and structural transitions in dense liquid sodium”, Nature 449, 448 (2007).
M. Allesch, E. Schwegler and G. Galli, “Structure of hydrophobic hydration of benzene and hexafluorobenzene from first principles”, J. Phys. Chem. B 111, 1081 (2007).
Y. Ping, D. Hanson, I. Koslow, T. Ogitsu, D. Prendergast, Eric Schwegler, G. Collins, and A. Ng, “Broadband dielectric function of nonequilibrium warm dense gold”, Physical Review Letters 96, 255003 (2006).
J. F. Lin, E. Schwegler and C.S. Yoo “Phase Diagram and Physical Properties of H2O at High Pressures and Temperatures: Applications to Planetary Interiors”, Earth’s Deep Water Cycle, Geophysical Monograph Series 168, 159 (2006).
C.J. Tymzak, Valery T. Weber, Eric Schwegler and Matt Challacombe “Linear scaling computation of the Fock matrix. VIII. Periodic boundaries for exact exchange at the Gamma point”, J. Chem. Phys. 112, 124105 (2005)
Felice C. Lightstone, Eric Schwegler, Markus Allesch, Francois Gygi and Giulia Gali “A first-principles molecular dynamics study of calcium in water”, ChemPhysChem 6, 1745 (2005)
Stanimir A. Bonev, Eric Schwegler, Tadashi Ogitsu and Giulia Galli, "A quantum fluid of metallic hydrogen suggested by first-principles calculations", Nature 431, 669 (2004)
Jeffrey C. Grossman, Eric Schwegler and Giulia Galli, "Quantum and Classical Molecular Dynamics Simulations of Hydrophobic Hydration Structure around Small Solutes", Journal of Physical Chemistry B, 108, 15865 (2004).
Eric Schwegler, Jefferey C. Grossman, Francois Gygi and Giulia Galli, "Towards an assessment of the accuracy of density functional theory for first principles simulations of water II", Journal of Chemical Physics, 121, 5400 (2004).
Markus Allesch, Eric Schwegler, Giulia Galli and Francois Gygi, "A first principles simulation of rigid water" Journal of Chemical Physics, 120, 5192 (2004).
Jeffrey C. Grossman, Eric Schwegler, Erik W. Draeger, Francois Gygi and Giulia Galli, "Towards an assessment of the accuracy of density functional theory for first principles simulations of water", Journal of Chemical Physics, 120, 300 (2004).
Tadashi Ogitsu, Eric Schwegler, Francois Gygi and Giulia Galli, "Melting of Lithium Hydride", Physical Review Letters, 91, 175502 (2003).
Fernando A. Reboredo, Eric Schwegler and Giulia Galli, "Optically Activated Functionalization Reactions in Si Quantum Dots", The Journal of the American Chemical Society, 125, 15243 (2003).
François Gygi, Jean-Luc Fattebert and Eric Schwegler, "Computation of Maximally Localized Wannier Functions Using a Simultaneous Diagonalization Algorithm", Computer Physics Communications, 155, 1 (2003).
Eric Schwegler, Giulia Galli, Francois Gygi and Randolph Hood "Reply: Dissociation of under pressure", Physical Review Letters, 89, 199602 (2002).
Eric Schwegler, Giulia Galli, Francois Gygi and Randolph Hood "Dissociation of water under pressure", Physical Review Letters, 87 265501 (2001).
Felice Lightstone, Eric Schwegler, Giulia Galli and Francois Gygi, "A first principles molecular dynamics simulation of the hydrated magnesium ion", Chemical Physics Letters, 343, 549 (2001).
Eric Schwegler, Giulia Galli and Francois Gygi, "Conformational dynamics of the dimethyl phosphate anion in solution", Chemical Physics Letters, 342, 434 (2001).
Jody White, Eric Schwegler, Giulia Galli and Francois Gygi, "Solvation of Na+ in water: first principles molecular dynamics", Journal of Chemical Physics, 113, 4668 (2000).
Eric Schwegler, Giulia Galli and Francois Gygi, "Water under pressure", Physical Review Letters, 84, 2429 (2000).
Eric Schwegler and Matt Challacombe, "Linear scaling computation of the Fock matrix. III. Formation of the exchange matrix with permutational symmetry", Theoretical Chemistry Accounts, 104, 344 (2000).
UCRL-WEB-224160
