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Amartya Banerjee

Amartya Banerjee
Postdoctoral Fellow
Computational Research Division
Mobile: +1-7636567830
Lawrence Berkeley National Laboratory
1 Cyclotron Road
Mailstop 50A-3111
Berkeley, California 94720 US

Amartya Banerjee is a postdoctoral fellow in the Scalable Solvers Group of the Computational Research Division. He is currently involved in a SciDAC project that is investigating the use of Discontinuous Galerkin methods for accurate, massively parallel quantum molecular dynamics simulations of lithium ion battery materials. Amartya has been working on developing novel numerical linear algebra and parallel scientific computation techniques to help bring down the computational wall times for such quantum mechanical calculations, so as to make them more routinely accessible. Large scale first principles simulations of this nature are likely to be instrumental in the design of next generation energy storage devices and they are also anticipated to enable the systematic characterization of various technologically important bulk and nano materials.

In addition, Amartya has been using the so called Objective Structures framework for studying various classes of nanomaterials / nanostructures and their mechanical deformations, form first principles. To this end, he has developed a highly efficient and accurate Density Functional Theory (DFT) package called ClusterES (Cluster Electronic Structure) for studying nanoclusters with various symmetries. Along with collaborators, he has developed the novel computational methodologies of Cyclic DFT  and Helical DFT.  These abinitio simulation techniques allow various kinds of nanostructures as well as their bending and torsional deformations to be studied systematically and efficiently. Together, these tools are making it possible to rigorously characterize multi-physics coupling phenomena such as flexo-electricity in various nanomaterials, thus paving the way for the design of the next generation of sensors and actuators.

Research Interests

  • First principles methods for the design, discovery and characterization of novel materials.
  • Energy materials -- particularly, lithium ion storage devices.
  • Usage of symmetry principles -- particularly, the Objective Structures framework for the systematic study of nano-materials, structures and their deformations.
  • Design, analysis and implementation of multi-scale methods and algorithms for problems in mechanics.
  • Mechanics of materials and structures, solid mechanics.
  • Numerical analysis and scientific computation (spectral methods, non-linear PDEs, numerical linear algebra, high performance computing, symmetry based solutions of PDEs).


  • Ph.D. in Aerospace Engineering & Mechanics, December 2013.
    University of Minnesota, Minneapolis, USA.
    Advisors: Richard D. James and Ryan S. Elliott.
  • M.S. in Aerospace Engineering & Mechanics, November 2011.
    University of Minnesota, Minneapolis, USA.
  • M.S. in Mathematics, April 2011.
    University of Minnesota, Minneapolis, USA.
  • B.Tech. (Honors) in Aerospace Engineering, August 2007.
    Indian Institute of Technology (IIT), Kharagpur, India.