Calculation aspects of the assessment of dielectric response function and energy loss in materials; Applications to ice and polyacetylene

Journal Article · Mon Jan 01 00:00:00 EST 1990 · International Journal of Supercomputer Applications; (United States)

OSTI ID:5075350

Zaider, M ^[1]; Orr, D E; Fry, J L ^[2]

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1. Center for Radiological Research, College of Physicians and Surgeons, Columbia Univ., New York, NY (US)
2. Univ. of Texas, Arlington, TX (US)

Understanding the effects of low doses of ionizing radiation on living systems requires detailed information on electron transport in biomaterials. This, in turn, can be obtained from the wave-vector- and frequency- dependent dielectric response function of the system {epsilon}(q,{omega}), via the energy-loss function, lm({minus}1/{epsilon}(q,{omega})). This paper describes two different possible approaches to obtaining these functions, one based on the semiempirical tight-binding approximation, the other using Hedin's many-body treatment of quasiparticle states in solids. These methods are exemplified with calculations for cubic ice (as a model for cellular structured water) and transpolyacetylene. The availability of supercomputers makes the application of these techniques feasible.

• OSTI ID: 5075350
• Journal Information: International Journal of Supercomputer Applications; (United States), Vol. 4:4; ISSN 0890-2720
• Country of Publication: United States
• Language: English

Related Subjects

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTANT EFFECTS ON LIVING ORGS. AND BIOL. MAT.
36 MATERIALS SCIENCE
ELECTRON COLLISIONS
ENERGY LOSSES
COMPUTER CALCULATIONS
POLYACETYLENES
DIELECTRIC PROPERTIES
BIOMIMETIC PROCESSES
FREQUENCY DEPENDENCE
MANY-BODY PROBLEM
RESPONSE FUNCTIONS
SUPERCOMPUTERS
COLLISIONS
COMPUTERS
DIGITAL COMPUTERS
ELECTRICAL PROPERTIES
FUNCTIONS
HYDROCARBONS
LOSSES
ORGANIC COMPOUNDS
PHYSICAL PROPERTIES
POLYENES
560100* - Biomedical Sciences
Applied Studies- Radiation Effects
360603 - Materials- Properties