R. Car and M. Parrinello.
Unified approach for molecular dynamics and density-functional theory.
Phys. Rev. Lett., 55:2471-2474, (1985).

G. Galli and M. Parrinello.
Computer Simulation in Materials Science, 3:283, (1991).

M.C. Payne, M. Teter, D.C. Allan, T.A. Aria, and J.D. Joannopolous.
Iterative minimization techniques for ab initio total energy calculations : molecular dynamics and conjugate gradients.
Rev. Mod. Phys., 64:1045, (1992).

M. E. Tuckerman.
Ab initio molecular dynamics: Basic concepts, current trends and novel applications.
J. Phys. Condensed Matter, 14:R1297, 2002.

Ramkumar V. Vadali, Yan Shi, Sameer Kumar, L. V. Kale, Mark E. Tuckerman, and Glenn J. Martyna.
Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers.
Journal of Comptational Chemistry, 25(16):2006-2022, Oct. 2004.

Eric Bohm, Glenn J. Martyna, Abhinav Bhatele, Sameer Kumar, Laxmikant V. Kale, John A. Gunnels, and Mark E. Tuckerman.
Fine Grained Parallelization of the Car-Parrinello ab initio MD Method on Blue Gene/L.
IBM Journal of Research and Development: Applications of Massively Parallel Systems (to appear), 52(1/2), 2007.

H.S. Lee, M.E. Tuckerman, and G.J. Martyna.
Efficient evaluation of nonlocal pseudopotentials via euler exponential spline interpolation.
Chem. Phys. Chem., 6:1827, (2005).

Nikhil Jain 2015-08-14