Nonadiabatic simulation of valence electrons in solids under sustained shockwaves

Mathieu, D.; Martin, P.; Simonetti, P.
April 2000
AIP Conference Proceedings;2000, Vol. 505 Issue 1, p409
Academic Journal
A computational approach to nonadiabatic interband transitions in solids is o?utlined, with applications to energetic materials or semiconductors in view. The description of transition rates in terms of the time-dependent electronic wavefunction is discussed and numerical results obtained for 1D clusters are presented. It is pointed out that the main limitations of the present model are due to the lack of a proper account of environmental effects.


Related Articles

  • Benchmark calculations with correlated molecular wave functions. X. Comparison with 'exact' MP2... Wilson, Angela K.; Dunning Jr., Thom H. // Journal of Chemical Physics;6/1/1997, Vol. 106 Issue 21, p8718 

    Investigates the convergence of MP2 valence electron correlation energy and pair energies for the correlation of consistent basis sets. Accuracy of wave functions calculated; Magnitudes of the calculated MP2 valence correlation; Impact of basis set size on valence correlation.

  • Simple model potential and model wave functions for (H-alkali)[sup +] and (alkali-alkali)[sup +] ions. Patil, S. H.; Tang, K. T. // Journal of Chemical Physics;7/8/2000, Vol. 113 Issue 2, p676 

    A simple model potential is proposed to describe the interaction of a valence electron with the alkali core, which incorporates the correct asymptotic behavior in terms of dipolar polarizabilities, and the short-range exchange effects in terms of a hard core adjusted to give the correct energy...

  • Universal Conductance Fluctuations. Lee, P.A. // Physics Today;Jan87, Vol. 40 Issue 1, p114 

    Focuses on the occurrence of universal conductance fluctuations. Impact of magnetic field on the change of wave function; Factors contributing to conductance fluctuation; Role of quantum mechanical coherence in inelastic scattering length.

  • Multipolar polarizabilities and two- and three-body dispersion coefficients for alkali... Patil, S. H.; Tang, K. T. // Journal of Chemical Physics;2/8/1997, Vol. 106 Issue 6, p2298 

    Evaluates multipolar matrix elements using simple wave functions based on the asymptotic behavior and on the binding energies of the valence electron. Polarities obtained and dispersion coefficients of homonuclear and heteronuclear interactions; Capability of the approach to yield quite useful...

  • Monte Carlo study of core-valence separation schemes. Staroverov, Viktor N.; Langfelder, Peter // Journal of Chemical Physics;2/15/1998, Vol. 108 Issue 7, p2873 

    Examines the effects of all-electron partitioning of wavefunctions into core and valence parts on total energies. Loss of antisymmetry of wavefunctions; Impact of core-valence orthogonality condition on total energy; Importance of the constancy of atomic core on core energy.

  • Cold shock waves in semiconductors and insulators. Dharamsi, A. N.; Hassam, A. B. // Journal of Applied Physics;4/15/1989, Vol. 65 Issue 8, p2998 

    Presents a study that discussed a method for producing shock waves in semiconductors and insulators by nonthermal expansion of the lattices. Mechanism of shock wave production by photostriction; Information on the nonthermal nature of shock wave and candidate materials; Derivation of the...

  • Physical model for shock-wave initiation of detonation in pressed fine crystalline explosives. Grebenkin, K. F. // Technical Physics Letters;Oct98, Vol. 24 Issue 10, p789 

    A physical model is proposed for the reaction kinetics of heterogeneous explosives under shockwave initiation of detonation. The model is based on the assumption that the molecular crystals of the explosive materials have semiconductor properties. The model can account for the experimentally...

  • Effects of shock waves on metal-semiconductor interfaces. Sin, Wai-Cheong D.; Salansky, N. M.; Glass, I. I. // Journal of Applied Physics;3/15/1989, Vol. 65 Issue 6, p2289 

    Examines effects of shock waves on metal-semiconductor interfaces. Details of the experiment; Influence of interstitial diffusion in thermal diffusion systems on aluminum-silicon interdiffusion; Comparison of the behavior exhibited by the interdiffusion of metal-semiconductor contacts with that...

  • Exact solutions in 1+1 dimensions of the general two-velocity discrete illner model. Xianqing, Lü; Shengwei, Mei; Minshan, Li // Applied Mathematics & Mechanics;Dec1998, Vol. 19 Issue 12, p1197 

    The Illner model is the most general two-velocity model of the discrete Boltzmann equation. It includes, as particular cases, both the Carleman and the McKean model. Exact solutions in 1+1 dimensions of the general two-velocity discrete Illner model can be studied in a concise way. The...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics