SeqQuest: Thanks to ...
Peter A. Schultz
<
paschul@sandia.gov >
Sandia National Laboratories
Albuquerque, NM 87185
SeqQuest is an electronic structure code developed
at Sandia National Laboratory in an effort led by Peter A. Schultz.
The success of any significant coding effort such as SeqQuest
is not the work of a single individual, but is due to the contributions,
both knowing and unknowing, of a large number of people.
The method and code are descended from the work of Peter Feibelman.
Collaboration with Bill Goddard's group at Caltech has been
critical to furthering Quest as a viable electronic structure method
development effort. A variety of people made important contributions
to SeqQuest, including:
- Dr. Richard P. Muller (Sandia, formerly Caltech)
- Designed the development system (esp. test suites).
Designed the cell optimization scheme implemented in SeqQuest.
Wrote the molecular dynamics (MD) integrators in Quest.
- Dr. Peter J. Feibelman (Sandia)
- Formulated the basic method used in implementing the Gaussian
code, and the current SeqQuest code is descended from the
original slab code he wrote.
- Dr. Arthur H. Edwards (Air Force Research Laboratory)
- Wrote the post-processing code (DOS, pDOS, Mulliken analyses)
for Quest, and developed the band structure code.
Assisted Aidan in developing the NEB, and was
particularly helpful in porting the code to MPI clusters.
- Dr. Dwight R. Jennison (Sandia, retired)
- Dwight's expansive research interests drove the development
of the code toward a broad general purpose applicability.
Good problems drive good methods development, and Dwight
challenged Quest with a seemingly endless, and varied set
of interesting, difficult physics modeling problems.
- Prof. William A. Goddard III, and his group at Caltech
- Bill's interest and commitment to the Quest effort, and the active
collaboration of members of his group enabled Quest to grow
beyond the lean development years and reach the level it has.
His invitation to spend a year visiting the rich environment of
his group at Caltech was both very enjoyable and very productive.
- Ms. Carolina E. Mattsson (Sandia)
- Constructed the atom library on-line download web pages (not yet posted)
Built the PP from the original generator files,
performed the reference energy calculations,
made the PP plots,
and constructed web pages where all of these could be downloaded.
- Dr. Aidan P. Thompson (Sandia)
- Designed SeqQuest's transition state finder based on the nudged
elastic band (NEB) method.
Implemented the "parallel-parallel" NEB - parallel NEB, with
task-parallel images.
- Dr. Renee M. Van Ginhoven (PNNL, formerly Sandia)
- Added features and analysis tools to the NEB capability.
Developing new geometry minimization coordinate scheme.
- Dr. Ann E. Mattsson (Sandia)
- Implemented new DFT functionals (BLYP, AM05).
Developed formalism and implemented stress for spin-polarized GGA.
- Dr. Rudy J. Magyar (Sandia)
- Implemented spin version of AM05.
- Dr. Andrew C. Pineda (UNM/AFRL)
- Helped install the upgrade from task-parallelism to
distributed (esp. k-parallelism) parallelism in version 2.62.
- Dr. David B. Raczkowski (formerly UCDavis, LBNL)
- Designed and wrote a linear solver for SeqQuest.
Along the way, he identified the LAPACK expert eigensolvers that
SeqQuest now uses for its highly efficient conventional solution
of Schrodinger's equation, pointed out how to integrate BLAS/3
routines for faster evaluation of compute-intensive grid integrals,
and developed an eigenfunction-based scheme for computing the
grid density that is faster than the default density-matrix
scheme for modest-sized problems.
- Dr. Jamil Tahir-Kheli (Caltech)
- Development of method for external applied electric field.
- Dr. Dean McCoullough (HPTi)
- Initial development of the parallel algorithms for the
cluster parallel" code, i.e.,
non-scalable, "task-distributed" parallelism.
- Dr. Roland Stumpf (Sandia)
- The idea of using single precision arithmetic in the evaluation
of integrals on the grid came from a conversation with Roland.
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Sandia National Laboratories is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.
Send questions and comments to:
Peter Schultz
at
paschul@sandia.gov
Last updated: January 17, 2014