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Fermi accelerators, inverse Fermi accelerators, nonadiabatic dynamics and quantum trajectories: towards a method for electron dynamics

Grant number: 16/50485-9
Support type:Regular Research Grants
Duration: December 01, 2017 - November 30, 2019
Field of knowledge:Physical Sciences and Mathematics - Chemistry
Cooperation agreement: Texas Tech University
Mobility Program: SPRINT - Projetos de pesquisa - Mobilidade
Principal Investigator:Mahir Saleh Hussein
Grantee:Mahir Saleh Hussein
Principal investigator abroad: Lionel W. Poirier
Institution abroad: Texas Tech University (TTU), United States
Home Institution: Instituto de Estudos Avançados (IEA). Universidade de São Paulo (USP). São Paulo , SP, Brazil
Associated research grant:16/17612-7 - Dynamics of many-body systems IV, AP.TEM

Abstract

The proposed research project seeks to reexamine an old research interest of the Brazilian PI; exact solutions of the Fermi accelerator model in the new context of non-adiabatic dynamics in molecular systems, thus shedding light on this important area. The previous, exact solutions will also themselves be improved, in two important ways. First, they will be analyzed using quantum trajectories-a specialty area of the US PI. This will provide dynamical insight, as well as a proper means of comparing exact quantum waves to approximate classical trajectories, which thus far has been lacking. Second, numerical calculations will be performed to obtain time-dependent solutions of the Fermi accelerator. The latter will be important for extending the theoretical insight into domains very far from Born-Oppenheimer-such as ultrafast electron dynamics, an area of great topical interest. The proposed TTU/ FAPESP SPRINT research project will thus provide important insight into exact nonadiabatic dynamics far from the Born-Oppenheimer regime-while simultaneously paving the way for new approximations that can capture the proper physics, while being amenable to feasible computation. The project, moreover, also dovetails with the Brazilian PI's ongoing thematic FAPESP grant, "Dynamics of many body systems" (renewal pending) whose purpose is to investigate "collective behaviors of many-body systems" for which effective adiabatic-type approximations are also very important. Computational resources will be provided by TTU. (AU)

Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
PETTY, COREY; SPADA, RENE F. K.; MACHADO, FRANCISCO B. C.; POIRIER, BILL. Accurate rovibrational energies of ozone isotopologues up to J=10 utilizing artificial neural networks. Journal of Chemical Physics, v. 149, n. 2 JUL 14 2018. Web of Science Citations: 2.

Please report errors in scientific publications list by writing to: cdi@fapesp.br.