Calculational Aspects of the Assessment of Dielectric Response Function and Energy Loss in Materials: Applications To Ice and Polyacetylene

Zaider, Marco; Orr, D. E.; Fry, J. L.

doi:10.1177/109434209000400403

Cited by 3 publications

(1 citation statement)

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“…We demonstrate our approach to implementing the GW approximation with results from a pilot study (39,40) on a "simple" polymer, trans-polyacetylene, which (partly because of the current vogue it enjoys in material science research) is wellcharacterized experimentally. The combination of two elements makes our calculation somewhat different: The use of HF wavefunctions as starting point in the perturbation series (all other calculations have used the LDA), together with a full calculation of e(ij,w).…”

Section: General Considerationsmentioning

confidence: 98%

Charged-Particle Transport in the Condensed Phase

Zaider

1991

Physical and Chemical Mechanisms in Molecular Radiation Biology

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Traditionally, studies of the biological effects of ionizing radiation have rested on the triumvirate: (gas-phase) radiation physics, biophysical modeling, and radiation biology. Two technical developments, the advent of supercomputing as a routine tool in quantum sOlid-state material science and molecular dynamics on the one hand, and molecular biology on the other hand, have created-perhaps for the first time-the possibility of directly linking a more realistic description of the radiation field to observable events at biomolecular level. It also becomes increasingly clear that the identification of specific molecular targets imposes a challenge to the radiation physics community to be equally specific in treating the energy-deposition stage of radiation action. In this paper: a) I review-and exemplify with results from our own work-the current status in Monte Carlo simulation of gas-phase material (particle transport and stochastic chemistry); b) examine the link between these essentially geometric representations of the track and the concept of 'spatial distribution of energy deposition,' a staple in radiation modeling; c) advocate an effort towards developing conceptually and calculationally, the field of solid-state microdosimetry; and d) describe methods based on semi-empirical Hamiltonians or quasiparticle techniques for obtaining the frequency-dependent and wave-vector-dependent dielectric response function for biomolecular crystalline systems, which are the main ingredients for describing charged-particle transport. "Composed out of scattered fragments and snatches of movements." (Epigraph set by Beethoven on one of the copies of his 14th quartet)

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Section: General Considerationsmentioning

confidence: 98%

Charged-Particle Transport in the Condensed Phase

Zaider

1991

Physical and Chemical Mechanisms in Molecular Radiation Biology

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A study of excited states in trans‐polyacetylene in the Hartree–Fock, Tamm–Dancoff, and random‐phase approximation

Vrac̆ko

Zaider

1993

Int J of Quantum Chemistry

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We report calculations of the excitonic spectra for trans-polyacetylene obtained in the Hartree-Fock, Tamm-Dancoff, and random-phase approximations. In the first case, in terms of two-particle propagator theory, the interaction between the excited electron and the hole is neglected. In the latter two cases, this interaction is considered in the first order. In this framework, the interaction between excitations of different bands and k-vectors has been included. We discuss the bandwidths and density of states for

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