Curriculum Vitae of Erik Deumens

Born in Antwerpen, Belgium on May 29, 1955. United States citizen since Jan 26, 1999. Married, with two children.

Education

• B.S. in Physics, 1975, "Kandidaat Natuurkunde," University of Antwerp, Rijksuniversitair Centrum Antwerpen, Belgium,
• B.S. in Mathematics, 1975, "Kandidaat Wiskunde," University of Antwerp, Rijksuniversitair Centrum Antwerpen, Belgium,
• M.S. in Physics, 1977, "Licentiaat Natuurkunde," thesis: "Werken met de Relativiteitstheorie van Einstein.," University of Antwerp, Universitaire Instelling Antwerpen, Belgium,
• Teacher Certificate for College, 1978, "Aggregaat Hoger Secundair Onderwijs," University of Antwerp, Universitaire Instelling Antwerpen, Belgium,
• Ph.D. in Physics, 1982, "Doctoraat Natuurkunde," thesis: "The Generator Coordinate Method and the Analysis of Resonances," Free University of Brussels, Belgium,
• D.Sc. in Physics, 1984, "Aggregaat Hoger Onderwijs in de Natuurkunde," thesis: "The Generator Coordinate Approximation and its Application to the Hydrogen Molecular Ion," Free University of Brussels, Belgium

Employment

• July 2000 - present: Scientist in the Departments of Chemistry and Physics, University of Florida. Member of the Institute for Theory and Computation in Materials and Molecular Sciences (QTP). Responsible for departmental computing and networking policy, organization and implementation.
• Jul. 1994 - Jun 2000: Associate Scientist in the Department of Chemistry and adjunct faculty in the Department of Physics, University of Florida. Member of the Institute for Theory and Computation in Materials and Molecular Sciences (QTP). Responsible for departmental computing and networking policy, organization and implementation.
• Jul. 1990 - Jun. 1994: Assistant Scientist in the Department of Chemistry and adjunct faculty in the Department of Physics, University of Florida. Member of the Institute for Theory and Computation in Materials and Molecular Sciences (QTP). Responsible for departmental computing and networking policy, organization and implementation.
• Sep. 1988 - Jun. 1990: Visiting Assistant Research Scientist with the Institute for Theory and Computation in Molecular and Materials Sciences and the Department of Chemistry, University of Florida.
• Dec. 1984 - Aug 1988: Postdoctoral Research Associate with Prof. Dr. Y. Öhrn at the Quantum Theory Project, University of Florida.
• Oct. 1984 - Nov. 1984: Researcher of the "Interuniversitair Instituut voor Kernwetenschappen" (a section of the Belgian National Science Foundation) associated with Prof. Dr. Serneels and Prof. Dr. M. Bouten at the Theoretical Physics section of the University of Limburg (Limburgs Universitair Centrum), Belgium.
• Oct. 1977 - Sep. 1984: Teaching and research assistant to Prof. Dr. P. Van Leuven at the Theoretical Physics section of the University of Antwerpen (Rijksunivresitair Centrum Antwerpen), Belgium.

University and Professional Service

• Dec 2005 - present: Director of the UF High Performance Computing Center
• Jan 2004 - present: member of the ITAC-NI committee
• Jul 2001 - present: member of the ITAC-ISM committee
• Jul 1995 - present: member of the Physics Department Computer Committee
• Jul 1993 - present: Director for Computing of Institute for Theory and Computation in Materials and Molecular Sciences (also known as QTP).
• Jul 1991 - present: manager of campus wide software agreement “ScholarPac” with Sun Microsystems with assistance from CIRCA stafff.
• Sep 1989 - present: member of Chemistry Department Technical Facilities Committee
• Sep 1989 - Aug 1993: member of Instructional & Research Committee
• Oct. 1986 - Jun 1992: Supercomputing Coordinator, Office of the Vice President for Academic Affairs and Provost, University of Florida.

Publications in journals

1. The Sp(2,R) Model applied to ⁸Be, F. Arickx, J. Broeckhove, E. Deumens, Nucl. Phys. A318 (1979) 269-286.
2. A Mathematical Foundation for Discretization Techniques in the GCM, J. Broeckhove, E. Deumens, Z. Physik A292 (1979) 243-247.
3. Variational Discretization: A New Algorithm for the Generator Coordinate Method, F. Arickx, J. Broeckhove, E. Deumens, P. Van Leuven, J. of Comp. Physics 39 (1981) 272-281.
4. Application of the Dynamical Interpretation of General Relativity, E. Deumens, Acta Cosmologica 10 (1981) 25-32.
5. On the Isoscalar Vibrations in Axially Deformed Nuclei, F. Arickx, J. Broeckhove, E. Deumens, Phys. Lett. 106B (1981) 275-277.
6. The Sp(2,R) Nuclear Model of ¹²C, F. Arickx, J. Broeckhove, E. Deumens, Nucl. Phys. A377 (1982) 121-136.
7. Matrix elements for the Deformed Shell Model using the Sp(2,R) Group, F. Arickx, J. Broeckhove, E. Deumens, Physica 114A (1982) 458-462
8. Relativistic Wave Functions and the Electromagnetic Gauge Group, E. Deumens, Physica 114A (1982) 237-240.
9. Collective Rotations of Asymetrically Deformed Many-Body Systems, L. Lathouwers, E. Deumens, J. Phys. A: Math. Gen. 15 (1982) 2785-2799.
10. Normal Modes of Isoscalar Nuclear Vibrations, F. Arickx, J. Broeckhove, T.Cornelissens, E. Deumens, J. Phys. G: Nucl. Phys. 9 (1983) 63-72.
11. On the Normal Modes of Vibration in Light Deformed Nuclei, F. Arickx, J. Broeckhove, E. Caurier, E. Deumens, P. Van Leuven, Nucl. Phys. A398 (1983) 467-475.
12. Highly Accurate Solutions of Generator Coordinate Nuclear Motion Equations, E. Deumens, L. Lathouwers, Int. J. Quant. Chem.: Quant. Chem. Symp. 17 (1983) 461-469.
13. Analysis of Resonances in ⁸Be using Polarized Alpha-Particles., E. Deumens, Nucl. Phys. A423 (1984) 52-76.
14. The Generator Coordinate Approximation for H⁺₂, E. Deumens, L. Lathouwers, P. Van Leuven, Y. Öhrn, Int. J. Quant. Chem.: Quant. Chem. Symp. 18 (1984) 339-346.
15. On the Theory of Non-Adiabatic Effects in Molecules, E. Deumens, L. Lathouwers, P. Van Leuven, Chem. Phys. Lett. 112 (1984) 341-345.
16. Perturbation analysis of the generator coordinate approximation, E. Deumens, L. Lathouwers and P. Van Leuven, J. Chem. Phys. 84 (1986) 275-283.
17. The Klein-Gordon-Maxwell nonlinear system of equations, E. Deumens, Physica 18D (1986) 371-373.
18. Applications of the generator coordinate approximation to diatomic systems: I. The Hydrogen Molecular Ion, E. Deumens, Y. Öhrn, L. Lathouwers and P. Van Leuven, J. Chem. Phys. 84 (1986) 3944-3953.
19. Erratum: Applications of the generator coordinate approximation to diatomic systems: I. The Hydrogen Molecular Ion, E. Deumens, Y. Öhrn, L. Lathouwers and P. Van Leuven, J. Chem. Phys. 85 (1986) 3138.
20. Time-dependent Variational Principle on the group SO(2r): Generalizations of time-dependent Hartree-Fock, E. Deumens, B. Weiner and Y. Öhrn, Nucl. Phys. A466 (1987) 85-108.
21. Applications of the Generator Coordinate Approximation to Diatomic Systems: II. Dunham Analysis of Vibration-Rotation Spectra, L. Lathouwers, P. Van Leuven, E. Deumens and Y. Öhrn, J. Chem. Phys. 86 (1987) 6352-6359.
22. A Dynamical Approach to Electron Transfer Reactions, E. Deumens, Y. Öhrn, and L. Lathouwers, Int. J. Quant. Chem.: Quant. Chem. Symp. 21 321-339 (1987).
23. Nonlinear Wave Equation in n Dimensions with Explicit Stable Solitary Wave Solutions, E. Deumens and H. Warchall, J. Nonlin. Anal.: Theory, Meth. and Appl. 12 419-447 (1988).
24. Electron-Nuclear Dynamics with Diabatic and Adiabatic Wave Packets, E. Deumens and Y. Öhrn, J. Phys. Chem. 92 3181 (1988).
25. Time-Dependent Dynamics of a Determinantal State, E. Deumens and Y. Öhrn, J. of Molecular Structure (Theochem) 199 23-32 (1989).
26. General Harmonic Approximation for Time-Dependent Molecular Dynamics, E. Deumens and Y. Öhrn, Int. J. Quant. Chem.: Quant. Chem. Symp. 23 31 (1989).
27. Quantum Electron-Nuclear Dynamics, A. Diz, E. Deumens and Y. Öhrn, Chem. Phys. Lett. 166 203-210 (1990).
28. Applications of the Generator Coordinate Approximation to Diatomic Systems: III. Curve Crossing Problems. J. Broeckhove, M. Claessens, L. Lathouwers, P. Van Leuven, E. Deumens, and Y. Öhrn, J. Chem. Phys. 93 8945-8953 (1990).
29. Coherent State Formulation of Multi-Configuration States, B. Weiner, E. Deumens and Y. Öhrn, J. Math. Phys. 32 1166-1175 (1991).
30. Spin Projection of Fermion Coherent States, B. Weiner , E. Deumens and Y. Öhrn, J. Math. Phys. 32 2413-2426 (1991).
31. Time-Dependent Dynamics of Electrons and Nuclei, E. Deumens, A. Diz, H. Taylor and Y. Öhrn, J. Chem. Phys. 96 6820-6833 (1992).
32. H⁺ + H, He, and H₂ scattering using a new time-dependent method for electron nuclear dynamcis (END), R. Longo, E. Deumens and Y. Öhrn, J. Chem. Phys. 99 4554-4565 (1993).
33. Coherent State Approach to Electron Nuclear Dynamics with an Antisymmetrized Geminal Power State, B. Weiner, E. Deumens and Y. Öhrn, J. Math. Phys. 35 1139-1170 (1994)
34. Influence of electronic-nuclear coupling on dynamics, R. Longo, A. Diz, E. Deumens, Y. Öhrn, Chem. Phys. Lett. 220 305-311 (1994).
35. A model for electron nuclear dynamics of a monoatomic chain, J.-L. Calais, E. Deumens and Y. Öhrn, J. Chem. Phys. 101 3989-4003 (1994)
36. Time-dependent theoretical treatments of the dynamics of electrons and nuclei in molecular systems, E. Deumens, A. Diz, R. Longo and Y. Öhrn, Rev. of Mod. Phys. 66 917-983 (1994).
37. Molecular vibrational state distributions in collsions, J. A. Morales, A. C. Diz, Erik Deumens and Y. Öhrn, Chem. Phys. Lett. 233 392-398 (1995)
38. Electron Nuclear Dynamics study of H⁺+H₂ collisions at E_cm=20 eV, J. A. Morales, A. C. Diz, E. Deumens and Y. Öhrn, J. Chem. Phys. 103 9968-9980 (1995).
39. Bond Making and Bond Breaking in Molecular Dynamics, Y. Öhrn, J. Oreiro and E. Deumens, Int. J. Quant. Chem. 58 1996 583-591.
40. Wavefunction phase space, E. Deumens and Y. Öhrn, J. Chem. Soc. Faraday Trans. 93(5) (1997) 919-929.
41. Vibrations and soliton dynamics of positively charged polyacethylene chanins, B. Champagne, E. Deumens Y. Öhrn, J. Chem. Phys. 107(14) (1997) 5433-5444.
42. Electron nuclear dynamics of proton collisions with methane at 30 eV, D. Jacquemin, J. A. Morales, E. Deumens, Y. Öhrn, J. Chem. Phys. 107(16) (1997) 6146-6155.
43. The electron nuclear dynamics of LiH and HF in an intense laser field, J. Broeckhove, M. Countinho-Neto, E. Deumens, Y Öhrn, Phys. Rev. A 56(1997) 4996-5003.
44. Electron nuclear dynamics of H⁺ + H₂O collisions, M. Hedström, J. A. Morales, E. Deumens, Y. Öhrn, Chem. Phys. Lett. 279 (1997) 241-246
45. Electron nuclear dynamics of charge transfer collisions of protons with atomic oxygen, M. Hedström, E. Deumens, Y. Öhrn, Phys. Rev. A 57 (1998) 2625-2628
46. On rotational coherent states in molecular quantum dynamics, J. A. Morales, E. Deumens, and Y. Öhrn, J. Math. Phys. 40 (1999) 766.
47. Teaching Quantum Mechanics, Erik Deumens, Adv. in Quant. Chem. 35 1999, 21-32.
48. Towards an ab Initio treatment of the Time-Dependent Schrödinger Equation of Molecular Systems, Y. Öhrn and E. Deumens, J. Phys. Chem. A103, (1999) 9545-9551
49. Selective Bond Breaking in H + HOD Reaction, M. Coutinho-Neto, E. Deumens, and Y. Öhrn, Int. J. Quant. Chem. 77(1) (2000) 301-304
50. Direct differential-cross-section calculations for ion-atom and atom-atom collisions in the KeV range, R. Cabrera-Trujillo, J. R. Sabin, Y Öhrn, and E. Deumens, Phys. Rev. A 61, 032719(8 pages)(2000)
51. Charge Exchange and Threshold Effect in the Energy Loss of Slow Projectiles, R. Cabrera-Trujillo, J. R. Sabin, Y Öhrn, and E. Deumens, Phys. Rev. Lett. 84(23) (2000) 5300-5303.
52. Impact parameter dependence of electronic and nuclear energy loss of swift ions H⁺—>He and H⁺—>H, R. Cabrera-Trujillo, E. Deumens, Y Öhrn and J. R. Sabin, Nucl. Instr. and Meth. B168, (2000) 484-492
53. Stopping cross section in the low- to intermediate-energy range: Study of proton and hydrogen atom collisions with atomic N, O and F, R. Cabrera-Trujillo, E. Deumens, Y Öhrn and J. R. Sabin, Phys. Rev. A 62 052714(9 pages)(2000)
54. Complete Electron Nuclear Dynamics, Erik Deumens and Yngve Öhrn, J. Chem. Phys. 105(12) (2001) 2660-2667.
55. Rovibrational analysis of molecular collisions using coherent states, Anatol Blass, Erik Deumens, and Yngve Öhrn, J. Chem. Phys. 115(18) (2001) 8366-8372.
56. Molecular target and projectile angular scattering effects in stopping power and charge exchange at low-to-intermediate projectile energies, R. Cabrera-Trujillo, Y Öhrn, J. R. Sabin and E. Deumens, Phys. Rev. A 65, 24901 (4 pages) (2002)
57. Trajectory and molecular binding effects in stopping cross section for hydrogen beams on H₂, R. Cabrera-Trujillo, Y. Öhrn, E. Deumens, and J. R. Sabin, J. Chem. Phys. 116(7) (2002) 2783-2793.
58. Abstraction and exchange mechanisms for the D₂+NH₃⁺ reaction at hyperthermal collision energies, Mauricio Coutinho-Neto, Erik Deumens, and Y. Öhrn, J. Chem. Phys. 116(7) (2002) 2794-2802.
59. Nonadiabatic effects in the pseudorotational motion of triatomic molecules, F. Hagelberg and E. Deumens, Phys. Rev. A. 65052505 (11 pages) (2002)
60. Dynamics of proton-acetylene collisions at 30 eV, S. A. Malinovskaya, R. Cabrera-Trujillo, J. R. Sabin, Erik Deumens and Yngve Öhrn, J. Chem. Phys. 117(3) (2002) 1103-1108.
61. Stopping Cross Sections for N⁴⁺ → H at Low Projectile Velocity, R. Cabrera-Trujillo, J. R. Sabin, E. Deumens, and Y. Öhrn, Phys. Rev A. 66, 022706 (7 pages) (2002)
62. Integral algorithm and density matrix integration scheme for ab initio band structure calculations on polymeric systems, D. Jacquemin, B. Champagne, J.M. Andre´, E. Deumens, and Y. Öhrn, J. Comp. Chem. 23(15) (2002) 1430-1444.
63. Theoretical and experimental studies of the H⁺-N₂ system: Differential cross sections for direct and charge-transfer scattering at keV energies, R. Cabrera-Trujillo, Y. Öhrn, E. Deumens, J. R. Sabin, B. G. Lindsay, Phys. Rev. A 66, 042712 7 pages) (2002)
64. Energy loss studies of protons colliding with ethane: Preliminary results, R. Cabrera-Trujillo, J. R. Sabin, Y. Öhrn, and E. Deumens, J. Elec. Spectr. 129, 303-308 (2003).
65. Case for Projectile Kinetic Energy Gain in Stopping Power Studies, R. Cabrera-Trujillo, J. R. Sabin, Y. Öhrn, and E. Deumens, Int. J. Quantum Chem. 94, 215-221 (2003).
66. The theory and computation of energy deposition properties, R. Cabrera-Trujillo, J. R. Sabin, E. Deumens, and Y. Öhrn, Adv. Quantum Chem. 45, 1, (2004).
67. Dynamical processes in stopping cross sections, R. Cabrera-Trujillo, J. R. Sabin, E. Deumens, and Y. Öhrn, Adv. Quantum Chem. 45, 99-124, (2004).
68. Calculation of cross sections in Electron-Nuclear Dynamics, R. Cabrera-Trujillo, J. R. Sabin, E. Deumens, and Y. Öhrn, Adv. Quantum Chem., 47, 253-274 (2004)
69. Application of the END theory to the H+D₂ - HD + D reaction, R. Cabrera-Trujillo, Y. Öhrn, E. Deumens, and J. R. Sabin, J. Phys. Chem. A, 108, 8935-8940, (2004)
70. Absolute differential and total cross sections for direct and charge-transfer scattering of keV protons by O₂, R. Cabrera-Trujillo, Y. Öhrn, E. Deumens, J. R. Sabin, and B. Lindsay, Phys. Rev. A 70, 042709(9 pages) (2004)
71. Resonant charge transfer between protons and hydrogen atoms from 1 to 5000 eV collisions energies, B. J. Killian, R. Cabrera-Trujillo, E. Deumens, and Y. Öhrn, J. Phys. B37 1-15 (2004)
72. Stopping of swift antiprotons by hydrogen atoms and the Barkas correction, R. Cabrara-Trujillo, J. R. Sabin, Y. Öhrn, E. Deumens, Phys. Rev. A71, 012901(6 pages) (2005)
73. Dynamics of an atomic electron and its electromagnetic field in a cavity, D. Masiello, E. Deumens, and Y. Öhrn, Phys. Rev. A71 032108(12 pages) (2005)
74. Prediction of the Energy Dependence of Molecular Fragmentation Cross Sections for Collisions of Swift Ions with Ethane and Acetylene, R. Cabrera-Trujillo, J. R. Sabin, E. Deumens, and Y. Öhrn, Phys. Rev. A 71, 044702(4 pages) (2005)
75. Orientational effects in energy depsition by protons in water, R. Cabrera-Trujillo, J. R. Sabin, E. Deumens, and Y. Öhrn, Adv. Quantum Chem. 48, 47-57 (2005)
76. On the canonical formulation of electrodynamics and wave mechanics, D. Masiello, E. Deumens, and Y. Öhrn, Adv. Quantum Chem. 49, 250-297 (2005)
77. Software integration in multi-scale simulations: the PUPIL system, J. Torras, E. Deumens, S.B. Trickey, in "Perspectives on simulations of Chemo-mechanical Phenomena", J. of Computer Aided Materials Design, 13, 201-212 (2006)
78. Charge exchange and fragmentation in slow collisions of He²⁺ with water molecules, N. Stolterfoht, R. Cabrera-Trujillo, R. Hellhammer, Z. Pesic, E. Deumens, Y. Öhrn J. R. Sabin, Adv. Quantum Chem. 52, 149-170 (2007)
79. Water molecule fragmentation induced by charge exchange in slow collisions with He⁺ and He²⁺ ions, R Cabrero-Trujillo, E. Deumens, Y. Öhrn, O. Quinet, J. R. Sabin, N. Stolterfoht, Phys. Rev. A75, 052702 (13 pages) (2007)
    This article has been selected for the June 2007 issue of Virtual Journal of Ultrafast Science http://www.vjultrafast.org
80. PUPIL: A Systematic Approach to Software Integration in Multi-scale Simulations, J. Torras, Y. He, C. Cao, K. Muralidharan, E. Deumens, H.-P. Cheng, S. B. Trickey, Computer Physics Communications, 177,265-279(2007)
81. Fracture, water dissociation, and proton conduction in SiO₂ nano-chains, Chao Cao, Yao He, Juan Torras, Erik Deumens, S.B. Trickey, Hai-Ping Cheng, J. Chem. Phys. 126,211101 (3 pages) (2007).
    This article has been selected for the June 15, 2007 issue of Virtual Journal of Biological Physics Research http://www.vjbio.org
82. Theoretical Investigation of Energy Deposition and Electron Capture Cross Sections for Helium Ion Impact on Formaldehyde, R. Cabrera-Trujillo, J. R. Sabin, E. Deumens, Y. Öhrn, Nucl. Instr. and Meth. B261, 118-120, (2007)
83. Charge transfer in low-energy collisions of He²⁺ with atomic hydrogen, deuterium and tritium, N. Stolterfoht, R. Cabrera-Trujillo, Y. Öhrn, E. Deumens, R. Hoekstra, J. R. Sabin, Phys. Rev. Lett., 99, 103201 (4 pages) (2007)
84. A Versatile AMBER-Gaussian QM/MM interface through PUPIL. J. Torras, G. de M. Seabra, E. Deumens, S. B. Trickey, A. E. Roitberg, J. Comp. Chem., 29, 1564-1573, (2008)
85. Parallel Implementation of Electronic Structure Energy, Gradient and Hessian Calculations, V. Lotrich, N. Flocke, M. Ponton, A. Yau, A. Perera, E. Deumens, R. J. Bartlett, J. Chem. Phys, 128, 194104 (15 pages) (2008).
86. Cross sections for H⁺ and H atoms colliding with Li in the low-keV-energy region, R. Cabrera-Trujillo, J. Sabin, E. Deumens, Y. Öhrn, Phys. Rev. A, 78, 012707 (7 pages) (2008).
Accepted, but not published
87. Proton collisions with water dimer at KeV energies, O. Quinet, Erik Deumens, Y. Öhrn, Int. J. Quant. Chem., accepted (2008)
Submitted, but not accepted
In preparation, but not submitted
88. Super Instruction Architecture for Highly Scalable Parallel Implementations, V. Lotrich, N. Flocke, M. Ponton, A. Perera, E. Deumens, R. J. Bartlett, B. Sanders, J. Comp. Chem., in preparation (2008)
89. Super Instruction Architecture for Highly Scalable Parallel Implementations, B. Sanders, V. Lotrich, N. Flocke, M. Ponton, A. Perera, E. Deumens, R. J. Bartlett, Proceedings of Int. Parallel and Distributed Processing Symposium, in preparation (2008)
90. Super Instruction Architecture Design Pattern for Highly Scalable Parallel Programming, B. Sanders, V. Lotrich, N. Flocke, M. Ponton, A. Perera, E. Deumens, R. J. Bartlett, te be determined, in preparation (2008)
91. Construction of LCAO basis sets for time-dependent methods, N. Guevara, B. Hall, E. Teixeira, E. Deumens, J. Sabin, Y. Öhrn, Phys. Rev. A or J. Chem. Phys, in preparation (2008)
92. Vector Hartree-Fock description of molecular stationary states, E. Deumens, E. Teixeira, B. Killian, Y. Öhrn, J. Chem. Phys., in preparation (2008)
93. Electron Nuclear Dynamics with Vector Hartree-Fock wave functions, E. Deumens, E. Teixeira, B. Killian, Y. Öhrn, J. Chem. Phys., in preparation (2008)

Publications in books and proceedings

1. Time Dependent Antisymmetrized Geminal Power Theory using a Coherent State Formulation, E. Deumens, B. Weiner and Y. Öhrn, in Density Matrices and Density Functionals, Proc. of the A. John Coleman Symposium, ed. R. Erdahl and V.H. Smith Jr., p. 167-191, (Reidel, Dordecht, Holland, 1987).
2. Time-Dependent Dynamics Applied to Electron Transfer, E. Deumens and Y. Öhrn, in Resonances - The unifying route towards the formulation of dynamical processes - Foundations an Applications in Nuclear, Atomic and Molecular Physics," ed. E. Brandas and N. Elander, Lecture Notes in Physics 325 p. 233-252, (Springer, New York, 1989)
3. Time evolution of Electrons and nuclei in molecular systems, Y. Öhrn, E. Deumens, A. Diz, R. Longo, J. Oreiro, H. Taylor, in Time-Dependent Quantum Molecular Dynamics, Eds. J. Broeckhove and L. Lathouwers, (Plenum, New York 1992).
4. Electron nuclear dynamics with coherent states, Y. Öhrn and E. Deumens, p. 407-419, in proceedings of “Coherent States, Past, Present and Future”, edited by D.H. Feng and J.R. Klauder, (World Scientific, Singapore, 1993).
5. Stopping Cross Section and Charge Exchange Study on the He⁺—>Ne System, R. Cabrera-Trujillo, E. Deumens, Y Öhrn and J. R. Sabin, AIP Proceedings CP576 3-6, 2001
6. Electron Nuclear Dynamics, Y. Öhrn and E. Deumens, in Effects of Electronic Degenerate States on Nuclear Dynamics Processes Adv. Chem. Phys. Vol. 124 Eds. Michael Baer and Gerd D. Billin, (Wiley and Sons, New York, 2002).
7. The super instruction processor parallel design pattern for data and floating point intensive algorithms, V. Lotrich, M. Ponton, L. Wang, A. Yau, N. Flocke, A. Perera, E. Deumens, R. J. Bartlett, Workshop on Patterns in HPC, University of Illinois at Urbana-Champaign, May 4-6, 2005, http://charm.cs.uiuc.edu/patHPC/program.html.
8. Y. Öhrn, E. Deumens,“A Time-Dependent View of Molecular Theory” in Theory and Applications of Computational Chemistry: The First 40 Years, A volume of of Technical and Historical Perspectives, Editors: C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria, (Chapter 2, pages 9-40) (2005)
9. Y. Öhrn and E. Deumens, Time-Dependent, Direct, Nonadiabatic, Molecular Reaction Dynamics in Proceedings of the Workshop on Quantum Dynamics of Complex Molecular Systems, Paris, Eds. D, Micha and I. Burghart, (Springer, 2006).
10. Enormous Isotope Effects on Charge Transfer in Slow Collisions of He²⁺ with H, D, T, N. Stolterfoht, R. Cabrera-Trujillo, Y. Öhrn, E. Deumens, R. Hoekstra, J. R. Sabin, in "AIP Conference Proceedings CP963" editors George Maroulis and Theodore Simon, 260-264 (2008)
11. Directional Aspects of Swift Ion Stopping in a Proto-biological Molecule: Formaldehyde, J. R. Sabin, R. Cabrera-Trujillo, L. T. Chadderton, Y. Öhrn, E. Deumens, in "AIP Conference Proceedings CP963" editors George Maroulis and Theodore Simon, 437-448 (2008)
12. Theoretical Investigation of fragmentation effects in the energy deposition of swift ions in formaldehyde, J. R. Sabin, R. Cabrera-Trujillo, Y. Öhrn, E. Deumens, J. Phys.:Conference Series 101, 012009 (11 pages), (2008)
Submitted, but not accepted
13. Refactoring a Language for Parallel Computational Chemistry, B. A. Sanders, E. Deumens, V. Lotrich, M. Ponton, Second Workshop on Refactoring Tools, Nashville, Tennessee, Oct. 19-23, 2008 (2008)

Various

• Honors: Fulbright Fellow at the University of Florida from October 1982 until April 1983.
• Documented and supported software published: Principal author/engineer and project leader for Computational Chemistry and Physics software for time-dependent simulation of electron nuclear dynamics in general molecular systems: starting with DYNAMO 2.2, Aug. 1991 and ENDyne 2.3, Nov 1992, published by E. Deumens and Y. Öhrn, QTP, University of Florida, up to the current version ENDyne 2.7 Oct 1996.
• Conferences organized: Part of organizers team at QTP for the annual Sanibel Symposia since 1991.
• Co-adviser to graduate students:
  • Augie Diz, Electron Nuclear Dynamics: A theoretical treatment using coherent states and the time-dependent variational principle, Ph. D. in Physics, Univ. of Florida, May 1992;
  • Ricardo Longo, Exploring a new time dependent method for molecular quantum dynamics, Ph. D. in Chemistry, Univ. of Florida, Dec 1992;
  • Benny Mogensen, A novel theoretical description of electron-molecule reactions, Ph. D. in Chmeistry, University of Kopenhagen, Jan 1997;
  • Jorge Morales, Quasi-classical and Semiclassical formulation of the Electron Nuclear Dynamics theory: A method for molecular dynamical proceses ,Ph. D. in Chemistry, University of Florida, Dec 1997;
  • Juan Oreiro, Analysis of the H⁺₂ with H₂ reaction using Electron Nuclear Dynamics, Ph. D. in Chemistry, University of Florida, Dec 1997.
  • Anatol Blass, Quasiclassical and Semiclassical Methods in Molecular Scattering Dynamics, Ph. D. in Chemistry, University of Florida, Dec 2001.
  • Mauricio Coutinho, Application of the Electron Nuclear Dynamics Theory to Hydrogen Abstraction and Exchange Reactions of H+HOD and D₂+NH₃⁺, Ph. D. in Chemistry, University of Florida, Dec 2001.
  • David Masiello, On the canonical formulation of Electrodynamics and Wave Mechanics, Ph. D. in Chemistry, University of Florida, May 2004.
  • Benjamin J. Killian, On electronic representations in molecular reaction dynamics, Ph. D. in Chemistry, University of Florida, August 2005.
• Platinum Beta Site for Sun Microsystems: Under my direction QTP was one of seven Platinum Beta test sites selected worldwide for testing Solaris 2.5 (May 1995 - Oct 1995) and 2.6 (Dec 1996 - Jul 1997).
• Computer Consulting Installation of IBM RS/6000 SP systems specialized for scientific and engineering research: UF CISE; U of Louisville, IT; U Pennsylvania, Chem; Princeton U., Chem; Johns Hopkins U., Comp. Scicence and Med. School; Wayne State U., IT; UC at Berkeley, Bio Eng.; FSU, CSIT; Georgia Tech, IT; Goergia Tech, Chem; U. Arizona, Chem; Boehringer-Ingelheim; Brigham Young U., IT; U Alaska, ARSC; Celera Genomics, Maryland.
• High Performance Computing Installation of the retired Maui Supercomputer at QTP after Dod granted it to QTP/UF. This is a 140 node IBM RS/6000 SP system. It was moved to UF in July of 2000 and was operational on Thanksgiving 2000. In August 2002, a second system, this time from Wright Patterson Air Force base became operational in a new computer room with 192 nodes and 400 GB of global disk. Then in October 2003, a third system, from ERDC in Missisippi, was ready for use: 90 nodes with 1 TB of global disk replacing the system from Maui. In 2004, we installed a two BladeCenter, 28 node, cluster with from IBM. In 2005, we dismantled the Wright Patterson system and installed a 32 node cluster from IBM and a 76 node cluster from SUN, each with several TB of RAID storage. At the end of 2005 the ERDC IBM RS/6000 SP systems was dismantled to make room for the HPC Center upgrade to a 200 node, 800 dual-core Opteron cluster from Rackable with an InfiniBand switch network and 40 TB of RAID storage.
• Summer School on Multi-scale Modeling and Simulation in Science With Yngve Öhrn, I taught an immersion workshop on using ENDyne simulation software for molecular reactions, including creating movies of the time-evolution of the electron density. This workshop was part of the "Summer School on Multi-scale Modeling and Simulation in Science" held from June 11-15, 2007 in Bosön, Lidingö, Sweden.

Research support

• Jan. - Dec 1988: Co-PI with S. B. Trickey, R. L. Coldwell, G. D. Purvis III and M. C. Zerner on IBM Code Conversion Project for ZINDO, ROBFIT and WIEN codes, budget: $331,252 ($80,000 cash, $251,252 equipment valued at discounted prices).
• Mar. 1988 - Feb 1991: Co-PI with Y. Öhrn on NSF Grant 87070908, “Dynamics and Time-Evolution of Molecular Systems,” budget $60,000/year.
• Jul. 1990: Co-PI with Sam Trickey on Sun Meritorious Research Award for computer upgrade, budget $278,000.
• Jul 18, 1990, Jan 18, 1991: Principal Investigator with Ben Laskowski and Y. Öhrn on SBIR Phase I project “Theoretical Chemistry Studies of Conducting Polymer Systems,” Budget $50,000.
• Oct. 1990: Principal Invetigator on DSR award for “ Workstation accelerator,” budget $5,530.
• May 1991 - May 1993: Principal Investigator on DSR award for “Window based interface to Quantum Chemistry computer codes,” budget $17,120.
• Oct 1991 - Sep 1993: Principal Investigator with Y. Öhrn on SBIR Phase II subcontract with Analatom Inc. “Theoretical Chemistry Studies of Conducting and Nonlinear Optical Polymer Systems.” budget $200,000.
• Apr 1992 - Mar 1995: Co-PI with Y. Öhrn on NSF US/Belgium International Cooperation Grant INT-9117130, “Dynamics and Energetics of Electrons and Nuclei in Molecular Physics.”, budget $15,000.
• Jun 1993: Principal Investigator with Y. Öhrn and S. B. Trickey, on NSF Instrumentation Award for “Instrumentation Proposal — Quantum Chemical Visualization Systems.” CHE-9300993, Budget: $118,000 from NSF, $79,000 matching from UF.
• Jul 1996 - Jun 1998: Principal Investigator for QTP on IBM Shared University Research project: equipemnt budget $890,000, ($150,000 from IBM, $150,000 matchng from QTP and UF)
• Jul 1996 - Jun 1998: consultant to Analatom Inc on the SBIR Phase II contract “Computational studies of polymeric systems”.
• Nov 1997: Principal investigator on upgrade of QTP main server, equipment budget $120,000 (SUN award, QTP matching $10,000).
• Feb 15, 1998 - Feb 14, 2001: Co-PI with Y. Öhrn on NSF CHE9732902 award for “Theoretical Studies of reactive molecular processes.”, Budget: $285,900.
• Mar 1999: Principal investigator with Y. Öhrn on QTP workstation upgrade, equipment budget $144,000 (SUN award, QTP and UF matching $48,000).
• Jul 1999 - Jun 2001: Principal Invetigator for QTP on IBM Shared University Research project: equipment budget $826,000 ($115,000 from IBM, $125,000 from QTP and UF).
• Jan 1, 1999 - Dec 15, 2003, Co-PI with Y. Öhrn ONR award “Electron Nuclear Dynamics of Electron Transfer.”, budget: $400,000.
• Aug 1, 2005 - Jul 31, 2008, Co-PI with Y. Öhrn on NSF CHE-0513386 award “Fragmentation of bio-molecules by ionizing radiation.”, budget: $360,000,

Last modified 4 Sep 2008