Theoretical Methods and Algorithms for Chemical Physics

Presentations

• Primordial Particles; Collisions of Inelastic Particles

  ORAL

  March 23, 2011, 11:15 AM – March 23, 2011, 11:27 AM

  Authors

  • George Sagi

    • George S. Sagi Research

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• Aggregation of Thermal Particles in Simulation

  ORAL

  March 23, 2011, 11:27 AM – March 23, 2011, 11:39 AM

  Authors

  • Iat Neng Chan

    • University of Macau

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• Many Body Density Matrix Theory

  ORAL

  March 23, 2011, 11:39 AM – March 23, 2011, 11:51 AM

  Authors

  • C.J. Tymzcak

    • Texas Southern University

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• Probing the Surface-to-Bulk Transition: A Closed-Form, Constant-Scaling Algorithm for Computing Subsurface Green Functions

  ORAL

  March 23, 2011, 11:51 AM – March 23, 2011, 12:03 PM

  Authors

  • Matthew Reuter

    • Department of Chemistry, Northwestern University

  • Tamar Seideman

  • Mark Ratner

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• Projecting the phase-space trajectory of multidimensional non-equilibrium systems onto a discrete set of states: a Projective Dynamics approach

  ORAL

  March 23, 2011, 12:03 PM – March 23, 2011, 12:15 PM

  Authors

  • Katja Schaefer

    • Department of Physics and Astronomy, Mississippi State University

  • Mark A. Novotny

    • Mississippi State University
    • Mississippi State U.
    • Department of Physics and Astronomy, Mississippi State University
    • Department of Phsics \& Astronomy, Mississippi State University

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• Finding lowest saddle point

  ORAL

  March 23, 2011, 12:15 PM – March 23, 2011, 12:27 PM

  Authors

  • Qing Lu

    • Department of Mechanical Engineering and Division of Materials Science and Engineering, Boston University

  • Minghai Li

    • Gustaf H. Carlson School of Chemsitry and Biochemistry, Clark University

  • Akihiro Kushima

    • Department of Materials Science and Engineering, University of Pennsylvania

  • Xi Lin

    • Department of Mechanical Engineering and Division of Materials Science and Engineering, Boston University
    • Boston university
    • Division of Materials Science and Engineering, Boston University, Boston MA

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• The Reaction of Carbon Dioxide with Water Clusters: an Ab Initio Metadynamics Study

  ORAL

  March 23, 2011, 12:27 PM – March 23, 2011, 12:39 PM

  Authors

  • Gregoire Gallet

    • CECAM EPF Lausanne (CH)

  • Fabio Pietrucci

    • CECAM EPF Lausanne (CH)

  • Wanda Andreoni

    • CECAM and Institut de Th\'eorie des Ph\'enom\`enes Physique EPF Lausanne (CH)

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• Triplet Pairing and Odd-Electron Densities in Constrained-Pairing Mean-Field Theory

  ORAL

  March 23, 2011, 12:39 PM – March 23, 2011, 12:51 PM

  Authors

  • Jason K. Ellis

    • Department of Physics and Astronomy and Department of Chemistry, Rice University

  • Carlos A. Jimenez-Hoyos

    • Department of Chemistry, Rice University

  • Gustavo E. Scuseria

    • Department of Chemistry and Department of Physics and Astronomy, Rice University

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• Dynamical Mean-Field Theory for Quantum Chemistry

  ORAL

  March 23, 2011, 12:51 PM – March 23, 2011, 1:03 PM

  Authors

  • Nan Lin

    • Department of Physics, Columbia University, 538 West 120th Street, New York, NY 10027, USA

  • Chris A. Marianetti

    • Department of Applied Physics, Columbia University, New York, NY 10027, USA
    • Columbia University

  • Andrew J. Millis

    • Columbia University
    • Department of Physics, Columbia University, 538 West 120th Street, New York, NY 10027, USA
    • Department of Physics, Columbia University, New York, NY 10027

  • David Reichman

    • Department of Chemistry, Columbia University, 3000 Broadway, New York, NY 10027, USA

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• Constrained Active Space Unrestricted Mean-Field Approaches for Controlling Spin-Contamination

  ORAL

  March 23, 2011, 1:03 PM – March 23, 2011, 1:15 PM

  Authors

  • Takashi Tsuchimochi

    • Department of Chemistry, Rice University

  • Gustavo E. Scuseria

    • Rice University
    • Rice Univ.
    • Department of Chemistry, Rice University

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• Nuclear quantum effects using selective mode excitation in water

  ORAL

  March 23, 2011, 1:15 PM – March 23, 2011, 1:27 PM

  Authors

  • Sriram Ganeshan

    • Stony Brook University
    • Stony Brook university

  • Marivi Fernandez-Serra

    • Stony Brook university
    • Stony Brook University

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• \textit{Ab Initio} Composite Methods

  ORAL

  March 23, 2011, 1:27 PM – March 23, 2011, 1:39 PM

  Authors

  • Angela Wilson

    • University of North Texas

  • Wanyi Jiang

    • University of North Texas

  • Gbenga Oyedepo

    • University of North Texas

  • Marie Laury

    • University of North Texas

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• Distortion of scanning-tunnelling-spectroscopy images of isolated molecules induced by electron correlation

  ORAL

  March 23, 2011, 1:39 PM – March 23, 2011, 1:51 PM

  Authors

  • Massimo Rontani

    • CNR-NANO S3, Modena, Italy

  • Dimitrios Toroz

    • CNR-NANO S3, Modena, Italy

  • Stefano Corni

    • CNR-NANO S3, Modena, Italy

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• Maximizing the hyperpolarizability poorly determines the potential

  ORAL

  March 23, 2011, 1:51 PM – March 23, 2011, 2:03 PM

  Authors

  • Rolfe Petschek

    • Case Western Reserve University

  • Timothy Atherton

    • Case Western Reserve University

  • Joseph Lesnefsky

    • Case Western Reserve University

  • Greg Wiggers

    • Case Western Reserve University

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