TCBG Seminar

Treating Manybody Polarization and Manybody Dispersion in Complex Systems: The Quantum Drude Oscillator Formalism

Dr. Glenn Martyna
IBM TJ Watson Laboratory
Yorktown Heights, NY

Wednesday, November 1, 2006
11:00 am (CT)
3269 Beckman Institute


There are many physical systems where the nonpairwise additive nature of polarization and dispersion interactions becomes very important, in particular, the complex heterogeneous systems of interest in chemistry, biology and physics. For example, the dipole moment of water changes from 1.85 Debye in the gas phase to approximately 3 Debye in the bulk liquid and attains intermediate values at hydrophobic interfaces due to manybody polarization. Similarly, although the bulk properties of hydrophobic fluids can be modeled using a pair potential, this underestimates the surface tension by 30% due to manybody dispersion interactions. In order to model both the full manybody polarization and dispersion interactions in atomic and molecule systems, a system of quanized Drude oscillators is introduced and a O(N) simulation method based on quantum path integrals described. Application to liquid xenon is given.

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