Erik B. Deumens

Scientist

(picture) I am a member of the Quantum Theory Project. I have a split appointment in the Department of Chemistry and in the Department of Physics of the University of Florida.

Detials of my activities and list of publications can be found in my CV.

Service

Research

  • Since 1986, Yngve Öhrn, and several postdocs and graduate students and I have developed the theory of the Electron Nuclear Dynamics (END). I am the principle author of the software package ENDyne implementing this theory. The effort from 2005 until now has been to extend END to multi-configuration wave function. We call this dynamic MC wave function method vector Hartree-Fock (VHF). We are now, Winter 2008, in the final stages of debugging the new code.
  • Since 2003 I have been deeply involved with Rod Bartlett and ACES Q.C.in the design of a parallel version of ACES II, which was completed in Jan 2006 with the announcemnet of ACES III. We are now trying to make this design scale to the new frontier of High Performance Computing: petascale computing.
  • During 2004 and 2005, John Klauder and I worked a project to investigate self interacting field theories using lattice Monte-Carlo computations.

Teaching

  • Since July 2004, I have been working on a book on Quantum Mechanics.
  • This Fall 2004 I gave a series of lectures High Performance Computing Topics. It discusses all issues involved in programming for scientifc computing: including architecture of modern CPU's and parallel computers, object oriented design, correct programming (Fortran 95 is used as example language), debugging and performance analysis, message passing programming, and thread programing.
  • This material has been updated since the previous courses taught in Summer of 2001 and Spring of 2000 on parallel and advanced programming.
  • Since 1994, I use the development of a high performance, portable, parallel software library for quantum chemical integrals, called QTIP as testing ground for research and teaching of high quality software engineering.

Email address: deumens at qtp.ufl.edu
Office: 2334 New Physics Building
P.O. 118435 University of Florida Gainesville, Fl 32611-8435
Phone: (352)392-6980
Fax: (352)392-8722

Last modified 22 Jan 2008