END Group

Faculty: (The three Musketeers) Prof. N. Yngve Öhrn Prof. Erik Deumens Prof. John R. Sabin Associate Research Scientist: Dr. Remigio Cabrera-Trujillo Ph. D. Students: Benjamin Killian David Masiello Virg Fermo	END " Electron-Nuclear Dynamics (END) is a formulation of the complete dynamics of electrons and nuclei of a molecular system that eliminates the necessity of constructing potential-energy surfaces. Because of its general formulation, it encompasses many aspects found in other formulations and can serve as a didactic device for clarifying many of the principles and approximations relevant in time-dependent treatments of molecular systems. The END equations are derived from the time-dependent variational principle applied to a chosen family of efficiently parametrized approximate state vectors." E. Deumens et al. Rev. Mod. Phys. 66, 917 (1994).
END publications 1995-	ENDyne The nonlinear END equations with the ab initio Coulomb Hamiltonian for the case of a single-determinantal state for the electrons and classical treatment of the nuclei have been implemented in a computer program, ENDyne at QTP-UF.
Activities:
Group meeting The group meeting is held each Thursday at 3:00 PM at the NPB 2304 room (Conference room). Python lectures Erik is giving us python lectures for the next ENDyne generation on Tuesday at 10:30 AM. The lecture notes are HERE The schedule for the talks are rotated between: David Masiello: TBA R. Cabrera-Trujillo: TBA Ben Killian: TBA Virg Fermo: TBA

Phyton lectures by Erik Deumens

First lecture notes (pdf) by Ben Killian

What are we doing?.

R. Cabrera-Trujillo: I am working on the system H+ and H colliding with H2 and N2. Here you can see a MPEG movie for H+ on N2 at 10 eV and b=0.1 a.u. Note the electronic structure and how the proton gets neutralized after the collision (charge exchange). Another animation. This is for H+ on H2O at 100 eV and b=1.75 a.u. I am also being distracted by David Masiello and on Friday I am drinking beer with Jack and Yngve.

Posters presented in Symposiums.

"Semiclassical electromagnetic fields in the Electron Nuclear Dynamics Formalism", David J. Masiello, R. Cabrera-Trujillo, Erik Deumens and Yngve Öhrn . Source in PS or PDF. Presented at the 41st Sanibel Symposium, 24/2/01. "Dynamics of charge-transfer collisions of protons with acetylene at 30 eV", S. A. Malinovskaya, John R. Sabin, Erik Deumens, and Yngve Öhrn. Source in PS or PDF. Presented at the 41st Sanibel Symposium, 24/2/01.

Recent Publications 1995-

R. Cabrera-Trujillo, Y. Öhrn, E. Deumens, J. R. Sabin, and B. G. Lindsay Theoretical and experimental studies of the H +-N2 system: Differential cross section for direct and charge-transfer scattering at Kilo-ele ctron-volt energies Phys. Rev. A 66, 042712 (2002). R. Cabrera-Trujillo, J. R. Sabin, E. Deumens, and Y. Öhrn Stopping cross section for N4+->H at low projectile velocity Phys. Rev. A 66, 022706 (2002). S. A. Malinovskaya, R. Cabrera-Trujillo, J. R. Sabin, E. Deumens, and Y. Öhrn Dynamics of proton-acetylene collisions at 30 eV J. Chem. Phys. 117, 1103 (2002). R. Cabrera-Trujillo, Y. Öhrn, E. Deumens, and J. R. Sabin Trajectory and molecular binding effects in stopping cross section for hydrogen beams on H2 J. Chem. Phys. 116, 2783 (2002). R. Cabrera-Trujillo, Y. Öhrn, J. R. Sabin, and E. Deumens. Molecular target and projectile angular scattering effects in stopping power and charge exchange at low-to-intermediate projectile energies Phys. Rev. A 65, 024901 (2002). R. Cabrera-Trujillo, J.R. Sabin, E. Deumens and Y. {\"O}hrn Stopping cross section and charge exchange study on the He+ -> Ne system Application of accelerators in research and industry: Sixteenth International Conference. AIP Conference Proceedings 576 3, (2001). R. Cabrera-Trujillo, Y. Ohrn, E. Deumens, and J.R. Sabin Stopping cross section in the low- to intermediate-energy range: Study of proton and hydrogen atom collisions with atomic N, O, and F Phys. Rev. A 62, 052714 (2000). R. Cabrera-Trujillo, E. Deumens, Y. Ohrn and J. R. Sabin Impact parameter dependence of electronic and nucle ar energy loss of swift ions: H+ -> He and H+ -> H Nucl. Instr. and Meth. B168, 484 (2000). R. Cabrera-Trujillo, John R. Sabin, Y. Ohrn and E. Deumens Charge exchange and threshold effect in the energy loss of slow projectiles. Phys. Rev. Letters 84, 5300 (2000). M. Coutinho-Neto, E. Deumens and Y. Öhrn Selective bond breaking in the H + HOD reaction Int. J. Quantum Chem., 77, 301 (2000). R. Cabrera-Trujillo, J.R. Sabin, Y. Ohrn, and E. Deumens , Direct Differential Cross Section Calculations for Ion-Atom and Atom-Atom Collisions in the keV Range Phys. Rev. A 61, 032719 (2000). Y. Öhrn and E. Deumens, Towards an ab initio treatment of the time-dependent Schrödinger equation of molecular systems J. Phys. Chem., A103, 9545 (1999). Jorge A. Morales, Erik Deumens, and Yngve Öhrn On rotational coherent states in molecular quantum dynamics J. Math. Phys. 40, 766 (1999). M. Hedström, E. Deumens and Y. Öhrn Electron-Nuclear Dynamics of charge transfer collisions of protons with atomic oxigen Phys. Rev. A57, 2625 (1998). M. Hedström, J. A. Morales, E. Deumens and Y. Öhrn/li> Electron nuclear dynamics of H+ + H2O collisions Chem. Phys. Lett. 279 241 (1997). E. Deumens and Y. Öhrn Wavefunction phase space: An approach to the dynamics of molecular systems J. Chem. Soc. Faraday Trans., 93, 919 (1997). J. Broeckhove, M. D. Coutinho-Neto, E. Deumens and Y. Öhrn Electron nuclear dynamics of LiH and HF in an intense laser field Phys. Rev. A, 56, 4996 (1997). B. Champagne, E. Deumens and Y. Öhrn Vibrations and soliton dynamics of positively charged polyacetylene chains J. Chem. Phys., 107, 5433 (1997). D. Jacquemin, J. A. Morales, E. Deumens and Y. Öhrn Electron nuclear dynamics of proton collisions with methane at 30 eV J. Chem. Phys. 107,6146 (1997). G. Bergson, J. L. Calais, J. Morales, and Y. Öhrn Vibrational motion in isotopomers of the HeH+ Molecular ion; An application of the electron nuclear dynamics method Int. J. Quantum Chem. 63, 415 (1997). J. Morales, A. Diz, E. Deumens and Y. Öhrn Electron nuclear dynamics of H+ + H2 collisions at Ecm=20 eV J. Chem. Phys. 103, 9968 (1995). A. Diz, Y. Öhrn, and J. R. Sabin Dynamic charge states and energy deposition of swift helium ions in neon Nucl. Instr. and Meth. B96, 633 (1995). J. Morales, A. Diz, E. Deumens, and Y. Öhrn Molecular vibrational state distribution in collisions Chem. Phys. Lett. 233, 392 (1995).

Our Workhorse: The ENDyne code