Project Members

Lead PI:

Jim Chelikowsky. UT Austin. Jim Chelikowsky holds the W.A. "Tex" Moncrief Jr. Chair in Computational Materials within the Institute for Computational Engineering and Sciences at The University of Texas at Austin where he is professor in the Departments of Physics, Chemical Engineering, and Chemistry and Biochemistry.

His research focuses on optical properties, interfacial phenomena, nano-regime systems, microstructure of liquids, simulated imaging and the development of high performance algorithms to predict the properties of materials.

He is a fellow of the American Physical Society, the American Association for the Advancement of Science and the Materials Research Society and a John Simon Guggenheim Fellowship recipient. He received the David Turnbull Lectureship Award from the Materials Research Society, the David Adler Lectureship Award from the American Physical Society, and the Aneesur Rahman Prize also from the American Physical Society.

Project PIs:

Steven Louie. UC Berkeley and LBNL. Steven Louie’s group has driven BerkeleyGW development and application since its inception in 1985 [18,19].

Professor Louie is a fellow of the American Physical Society (1985), member of the National Academy of Sciences (2005), and fellow of the American Association for the Advancement of Science (2006). He has been awarded a number of prestigious prizes and awards including the U.S. Department of Energy Award for Sustained Outstanding Research in Solid State Physics (1993), the Aneesur Rahman Prize for Computational Physics of the American Physical Society (1996). He is identified by the ISI as one of the most highly cited researchers in the field of physics and one of the 25 most highly cited authors in nanoscience.

Professor Louie's research interests are in theoretical condensed matter physics and nanoscience covering the areas of: electronic and structural properties of crystals, surfaces, interfaces and clusters; quasiparticle and optical excitations in solids; nanotubes and nanostructures; electron transport through single molecules.

Jeff Neaton. LBNL. Neaton is a Staff Scientist in the Theory of Nanostructured Materials Facility at the Molecular Foundry at Lawrence Berkeley National Laboratory (LBNL). He is also the Acting Director of the Materials Science Division at LBNL. He is recipient of the 2009 Presidential Early Career Award for Scientists and Engineers. Neaton is an expert in the targeted application areas of this project - materials physics, nanoscale and energy science.

He and his research group typically utilize millions of hours a year at DOE compute resources via the ERCAP process, producing 13 published papers in the 12 months lead up to ERCAP 2013.

Chao Yang. LBNL. Chao Yang is a staff scientist in the Computational Research Division at Lawrence Berkeley National Lab. He received his Ph.D in computational mathematics from Rice University in 1998.
His core expertise is in numerical linear algebra, optimization, and high performance computing. He is one of the coauthors of the ARPACK software package widely used for solving large-scale eigenvalue problems.  Over the last several years, he has been working with material scientists in developing fast and reliable methods for solving problems in electronic structure calculations.

Chao and his team have worked on optimizing the computation of the full-frequency dielectric matrix and self-energy within BerkeleyGW for molecular and large material systems. He will continue to evaluate the performance and accuracy of the full-frequency methods implemented on the broad set of molecules studied in this program.

Yousef Saad. U. of Minnesota. Yousef is an I.T. Distinguished Professor of Computer Science in the Department of Computer Science and Engineering at the University of Minnesota. He holds the William Norris Chair for Large-Scale Computing since January 2006. He is known for his contributions to the matrix computations, including the iterative methods for solving large sparse linear algebraic systems, eigenvalue problems, and parallel computing. Saad is listed as an ISI highly cited researcher in mathematics and is the author of the highly cited book 'Iterative methods for sparse linear systems'.

Yousef is a major contributor to the PARSEC package and is currently engaged in improving the numerical algorithms that are essential for the advancement of both PARSEC and BerkeleyGW through his work in the SCIDAC project above.

Jack Deslippe. LBNL. Jack Deslippe is a materials science and chemistry high performance computing consultant at NERSC. He is the lead developer of the BerkeleyGW package (funded through SCIDAC). He is an expert in optimizing and supporting a wide range of material science HPC software at NERSC. Jack was DOE CSGF graduate fellow and received his Ph.D. in Physics from Berkeley.

Through his role as BerkeleyGW lead developer, Jack works closely with Neaton’s group to develop new code features and optimize performance on DOE machines for Neaton’s envelope pushing applications. Jack is the main architect of the present parallel implementation in BerkeleyGW - including support for multi-core and many-core architectures.

In the past year, Jack has developed and published methods for reducing the empty state requirements in conventional GW approaches and applying GW to open-shell spin systems as well as applications to Graphene and Single-Walled Carbon Nanotubes.

Andrew Canning - LBNL. Andrew Canning is a computational materials scientists in the scientific computing group in the computational research division at Lawrence Berkeley National Laboratory as well as an adjunct Professor in the Chemical Engineering and Materials Science Dept. UC Davis.

His research has focused on the development of new computational and mathematical methods for first principles calculations particularly parallel algorithms for large scale parallel computers. He has worked on and contributed to the materials science codes: PARATEC, PEtot, PEscan, FLAPW, LSMS and BerkeleyGW. He won the Gordon Bell prize in 1998, was a Computerworld Smithsonian Laureate in 2000, and won the best paper award at IPDPS2007.  He has collaborated with the Louie group in the development of the PARATEC first-principles materials science code as well as the development of the BerkeleyGW code. He will work on more efficient methods to generate the empty states as well as improving the parallel and threaded performance of the GWcode (in particular the 3d FFTs).

Alex Demkov. UT Austin. Alex Demkov is a professor of Physics at The University of Texas at Austin. He received his Ph.D. in theoretical physics in 1995 from Arizona State University (ASU). In 1995-1997, he was a postdoctoral researcher at ASU. In 1997-2005, he was a principal staff scientist in Motorola.s R&D organization providing theoretical support for the development of low- and high-k dielectric materials. In 2005, he joined the faculty of the Physics Department at the University of Texas at Austin. Prof. Demkov has published over 100 research papers and has been awarded seven U.S. patents. He has contributed to several books and edited one, entitled "Materials Fundamentals of Gate Dielectrics," and has also co-authored the 2005 edition of the International Technology Roadmap for Semiconductors (ITRS). In 2002-2004, he served as Associate Editor of the Journal of Vacuum Science and Technology B. He also served as Guest Editor for several issues of physica status solidi (b). He has organized numerous sessions and served on program committees of many national and international conferences. In 2009-2012 he served on the Executive Committee of the Forum of Industrial and Applied Physics of the American Physical Society (APS), and is currently serving on the APS Publication Oversight Committee. Demkov received the NSF CAREER award, 2011 IBM Faculty Award, and is a Fellow of the American Physical Society.

Contributing Members: