TITLE

Tight-binding approximation for semi-infinite solids. Application of a transform method and of delta function normalization

AUTHOR(S)
Marcus, R. A.
PUB. DATE
April 1993
SOURCE
Journal of Chemical Physics;4/1/1993, Vol. 98 Issue 7, p5604
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
A transform method for treating semi-infinite solids in the tight-binding (TB) approximation is introduced. The difference equations for the TB orbital coefficients are converted, thereby, to convenient algebraic equations. For this purpose, a Dirac delta function normalization for the wave function is also introduced, instead of the usual box one. Single and coupled bands are treated, and the methods are applied elsewhere to electron transfer problems at interfaces.
ACCESSION #
7609776

 

Related Articles

  • On the calculation of charge-exchange effects in a relativistic model for (?n) reactions. Lotz, G. M.; Sherif, H. S. // Canadian Journal of Physics;Oct2001, Vol. 79 Issue 10, p1223 

    The charge-exchange contribution to photoneutron emission is calculated in a relativistic model. The emission is regarded as a two-step process consisting of a direct electromagnetic knockout of a proton followed by a (p,n) charge-exchange reaction. The latter step is effected by the isovector...

  • Ab initio quantum chemical calculation of electron transfer matrix elements for large molecules. Yu Zhang, Linda; Friesner, Richard A.; Murphy, Robert B. // Journal of Chemical Physics;7/8/1997, Vol. 107 Issue 2, p450 

    Reports on the development of an ab initio quantum chemical approach to the calculation of electron transfer matrix elements for large molecules. Use of diabatic state formalism and pseudospectral numerical methods; Development of the theory at Hartree-Fock level; Construction of wave functions.

  • Theoretical studies of electron transfer in metal dimers: XY+→X+Y, where X, Y=Be, Mg, Ca, Zn, Cd. Cave, Robert J.; Baxter, David V.; Goddard, William A.; Baldeschwieler, John D. // Journal of Chemical Physics;7/15/1987, Vol. 87 Issue 2, p926 

    The electronic matrix element responsible for electron exchange in a series of metal dimers was calculated using ab initio wave functions. The distance dependence is approximately exponential for a large range of internuclear separations. A localized description, where the two nonorthogonal...

  • Tunneling currents in long-distance electron transfer reactions. III. Many-electron formulation. Stuchebrukhov, Alexei A. // Journal of Chemical Physics;5/22/1998, Vol. 108 Issue 20, p8499 

    Part III. Examines the many-electron formulation of tunneling currents in long-distance electron transfer reactions. Use of tunneling currents to calculate the tunneling matrix elements; Evaluation of current operator between one- and multi-determinant wave functions; Interaction of the...

  • Quantization scheme for modularq-difference equations. Sergeev, S. M. // Theoretical & Mathematical Physics;Mar2005, Vol. 142 Issue 3, p422 

    We consider modular pairs of certain second-orderq-difference equations. An example of such a pair is thet-QBaxter equations for the quantum relativistic Toda lattice in the strong coupling regime. Another example from quantum mechanics isq-deformation of the Schrödinger equation with a...

  • Influence of bond length variation on correlated static exchange potential: A case study in e-–N2 scattering. Ghose, Keya Basu; Pal, Sourav // Journal of Chemical Physics;3/15/1994, Vol. 100 Issue 6, p4712 

    We discuss in this note how the correlated static exchange potential changes with bond length for N2 molecule where the earlier extensive results at equilibrium exist. We have used many-body coupled cluster technique for this study. Its relevance to e-–N2 scattering is also discussed.

  • Toward the multi-component quantum theory of atoms in molecules: a variational derivation. Goli, Mohammad; Shahbazian, Shant // Theoretical Chemistry Accounts: Theory, Computation, & Modeling;Jun2013, Vol. 132 Issue 6, p1 

    The general formalism of an extended quantum theory of atoms in molecules (QTAIM) dealing with the multi-component quantum systems, composed of various types of quantum particles, is disclosed in this contribution. This novel methodology, termed as the multi-component QTAIM (MC-QTAIM), is able...

  • Two-band combined model of a resonant tunneling diode. Abramov, I. I.; Goncharenko, I. A.; Kolomeitseva, N. V. // Semiconductors;Nov2007, Vol. 41 Issue 11, p1375 

    A two-band combined model of a resonant tunneling diode, based on the semiclassical and quantum mechanical (the wave function formalism) approaches is proposed. The main specific feature of this model is the possibility of taking into account the interaction between different classical or...

  • Time-resolved measurements of electron transfer processes at the PTCDA/Ag(111) interface. Schwalb, C. H.; Marks, M.; Sachs, S.; Schöll, A.; Reinert, F.; Umbach, E.; Höfer, U. // European Physical Journal B -- Condensed Matter;May2010, Vol. 75 Issue 1, p23 

    The electron transfer processes at the interface between 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA) and Ag(111) have been studied using time- and angle-resolved two-photon photo-emission (2PPE). For this system a dispersing unoccupied interface state can be identified that is...

Share

Read the Article

Courtesy of VIRGINIA BEACH PUBLIC LIBRARY AND SYSTEM

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

Try another library?
Sign out of this library

Other Topics