Personal Information

We invite you to keep up with
progress in research on orbitalfree
freeenergy density functional theory for warm dense matter.
Here's the link
to the project website .
Also see research summaries below.
Research Interests
Density Functional Theory (DFT)
I work on both DFT, and to some extent, Current DFT (CDFT).
Since (Sept. 2009), we have a major Dept. of Energy project for development of orbitalfree freeenergy density functionals. It was renewed in Sept. 2013. Target physical systems are in the Warm Dense Matter regime: typical electron temperatures are of order 10 electron volts yet at condensedphase densities. CoPIs are Jim Dufty, Frank Harris, and Keith Runge. The project is a major development of earlier zerotemprature work with Valentin Karasiev (formerly of IVIC, Venezuela) and Frank Harris on developing orbitalfree approximations to the KohnSham kinetic energy to use in calculating BornOppenheimer forces in fast molecular dynamics simulations. See references below
With Alberto Vela (Cinvestav, Mexico City) and José Luis Gázquez (UAMI, Mexico City) and their students and postdocs, I have been developing a modifed generalized gradient approximation exchange correlation functionals which improve substantially on PBE GGA. See the full publication list as well as the 2009 J.Chem. Phys. paper below. More on the way.
Wuming Zhu (Ph.D. August 2005), his colleague, Liang Zhang, and I introduced a selfinteractionfree ordinary DFT treatment of atoms in large external B fields. Remarkably, current DFT isn't needed. See the Phys. Rev. A 90 paper listed in the publications.
Development of Algorithms for Predictive Simulations of Materials
PUPIL (Program for User Package Interfacing and Linking)
is an opensource JAVA, CORBA, and XMLbased system for
interoperating user application
packages (e.g. electronic structure, molecular dynamics, domain identifiers)
as a systematic multiscale modeling tool.
Begun under the NSF ITRmedium award (DMR0325553), work continues on
developing PUPIL. The development leadership group was Joan Torras Costa, Erik Deumens, Gustavo Seabra, Ben Roberts, and I. Joan is doing most of the
work now, but we wrote a biomolecular oriented review last year.
See the publication list and the
project link .
Methods for detailed DFT calculations on materials are
developed in close collaboration with Jon Boettger (LANL),
the principal author of the code GTOFF (that originated here). A
review article is listed below.
I also work on adding features and functionality to the
deMon2k molecular, gaussian basis DFT code, in cooperation with
the development group at Cinvestav, Mexico City. The deMon2k home
page
is here .
Predictive Calculation of
Invited Lectures  an Older Sample
Last modified 01 March 2016