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Selective photo-dissociative ionization of methane molecule with TDDFT study
, Article Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy ; Volume 171 , 2017 , Pages 325-329 ; 13861425 (ISSN) ; Anvari, A ; Sadighi Bonabi, R ; Sharif University of Technology
Elsevier B.V
2017
Abstract
Three dimensional calculation of control dynamics for finding the optimized laser filed is formulated using an iterative method and time-dependent density functional approach. An appropriate laser pulse is designed to control the desired products in the dissociation of methane molecule. The tailored laser pulse profile, eigenstate distributions and evolution of the efficient occupation numbers are predicted and exact energy levels of this five-atomic molecule is obtained. Dissociation rates of up to 78%, 80%, 90%, and 82% for CH2 +, CH+, C+ and C++ are achieved. Based on the present approach one can reduce the controlling costs. © 2016 Elsevier B.V
Quantum integrability of 1D ionic hubbard model
, Article Annalen der Physik ; Volume 532, Issue 3 , 2020 ; Jafari, S. A ; Sharif University of Technology
Wiley-VCH Verlag
2020
Abstract
The quantum integrability of the 1D ionic Hubbard model (IHM) is established using two independent numerical methods, namely i) energy level spacing statistics and ii) occupation profile of one-particle density matrix (OPDM) eigen-values. Both methods suggest that the 1D IHM is integrable. The calculations of energy level statistics reproduce the known results for the standard Hubbard model. Upon turning on the the ionic term, the energy level spacing distribution of this model continues to obey the Poissonian distribution. Occupation patterns as extracted from OPDM indicate that quasi-particles are sharpened upon increasing the ionic potential. This is evidenced by a larger jump in the...