Frontiers in Electronic Structure Theory II

Presentations

• Many-Body Perturbation Theory and Density-Functional based approaches: successful combinations

  COFFEE_KLATCH · Invited

  March 6, 2007, 12:30 PM – March 6, 2007, 1:06 PM

  Authors

  • Lucia Reining

    • CNRS - Ecole Polytechnique - ETSF

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• Using Constrained DFT to Define a Diabatic Configuration Space

  COFFEE_KLATCH · Invited

  March 6, 2007, 1:06 PM – March 6, 2007, 1:42 PM

  Authors

  • Troy Van Voorhis

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• Ab initio study of near-edge x-ray absorption fine structure of hexagonal ice and liquid water

  ORAL

  March 6, 2007, 1:42 PM – March 6, 2007, 1:54 PM

  Authors

  • Wei Chen

    • Department of Physics, Princeton University

  • Roberto Car

    • Department of Chemistry, Princeton University

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• Going beyond the Tamm-Dancoff approximation in the Bethe-Salpeter approach to the optical properties of solids

  ORAL

  March 6, 2007, 1:54 PM – March 6, 2007, 2:06 PM

  Authors

  • Peter Puschnig

    • Montan University, Leoben, Austria
    • Atomistic Modelling and Design of Materials, University of Leoben

  • Claudia Ambrosch-Draxl

    • Atomistic Modelling and Design of Materials, University of Leoben

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• Electron-atom scattering using time-dependent density-functional theory

  ORAL

  March 6, 2007, 2:06 PM – March 6, 2007, 2:18 PM

  Authors

  • Meta van Faassen

    • Rutgers University, Piscataway, NJ
    • Dept Chemistry \& Chem Biology, Rutgers University, 610 Taylor Road, Piscataway, NJ 08854

  • Kieron Burke

    • University of California, 1113 Natural Sciences II, Irvine, CA 92697

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• Investigation of Bonding in the BF$_{3}$-H$_{2}$O Complex

  ORAL

  March 6, 2007, 2:18 PM – March 6, 2007, 2:30 PM

  Authors

  • Archana Dubey

    • UCF Orlando

  • H.P. Saha

    • UCF Orlando

  • Lee Chow

    • UCF Orlando

  • R.H. Pink

    • SUNY Albany

  • Dip N. Mahato

    • SUNY Albany

  • M.B. Huang

    • SUNY Albany

  • T.P. Das

    • SUNY Albany

  • R.H. Scheicher

    • MTU Houghton

  • Mahendra K. Mahanti

    • NEHU, Shillong, India

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• van der Waals coefficients in DFT: a simple approximation for the polarizability

  ORAL

  March 6, 2007, 2:30 PM – March 6, 2007, 2:42 PM

  Authors

  • Stefano de Gironcoli

    • SISSA, Trieste, Italy
    • SISSA -- Scuola Internazionale Superiore di Studi Avanzati and CNR--INFM DEMOCRITOS National Simulation Center, I-34014 Trieste, Italy
    • SISSA and DEMOCRITOS

  • Huy Viet Nguyen

    • SISSA, DEMOCRITOS and Hanoi University of Education

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• First-Principles Study of the Nature of Binding in BF$_{3}$ Molecular Solids

  ORAL

  March 6, 2007, 2:42 PM – March 6, 2007, 2:54 PM

  Authors

  • Dip N. Mahato

    • SUNY Albany

  • R.H. Pink

    • SUNY Albany

  • M.B. Huang

    • SUNY Albany

  • T.P. Das

    • SUNY Albany

  • Archana Dubey

    • UCF Orlando

  • Lee Chow

    • UCF Orlando
    • Department of Physics, Advanced Materials Processing and Analysis Center, University of Central Florida, Orlando, FL 32816, USA

  • Mahendra K. Mahanti

    • NEHU, Shillong, India

  • R.H. Scheicher

    • MTU Houghton

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• Optimized orbitals with second order opposite-spin correlation

  ORAL

  March 6, 2007, 2:54 PM – March 6, 2007, 3:06 PM

  Authors

  • Martin Head-Gordon

    • University of California, Berkeley

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• On the dynamics of the spin-boson model: variational principle versus adiabatic approximation

  ORAL

  March 6, 2007, 3:06 PM – March 6, 2007, 3:18 PM

  Authors

  • Titus Sandu

  • Radu Iftimie

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