A numerical renormalization group approach for calculating the spectrum of a vibronic system occurring in molecules or impurities in insulators

Journal of Physical Chemistry & Eleectrochemistry

مقاله 6، دوره 2، شماره 1، فروردین و اردیبهشت 2014، صفحه 97-102   

نوع مقاله: Research Paper

تاریخ دریافت: 20 مهر 1392،  تاریخ پذیرش: 20 مهر 1392 

چکیده

Theoretically, in order to describe the behavior of a spectrum, a mathematical model which
could predict the spectrum characteristics is needed. Since in this study a Two-state system has been
used like models which was introduced previously past and could couple with the environment, the
former ideas have been extended in this study. we use the second quantized version for writing this
Hamiltonian. First, the Hamiltonian of a rotational system is considered in a classic scale,
afterwards it is brought to a quantum scale. In the first step, the vibrations and quantum rotation is
illustrated for two atom molecules. Then it is devoted to Two-state system and dissipative Twostate
system.
In the second step, the rotation of a molecular group in a hindering potential is studied in the
classic and quantum scales. Finally, at the present of strong coupling constant the Hamiltonian has
been applied and a numerical renormalization group approach has been used for numerical solution.
Then, by using Hubbard operators, dynamical functions of this oprators are written. The fourier
transform of the Greens function is developed, then density of state is calculated.

کلیدواژه‌ها

Inelastic neutron scattering؛ Two state system؛ Second quantized؛ Hubbard operators؛ Numerical solution