Quantum-Based Molecular Dynamics on Graphics Processing Units

  title={Quantum-Based Molecular Dynamics on Graphics Processing Units},
  author={Susan M. Mniszewski and Anders M. N. Niklasson and Marc J Cawkwell},
Susan M. Mniszewski, CCS-3; Anders Niklasson, Ed Sanville, Marc J. Cawkwell, T-1 The performance of quantum-based molecular dynamics (MD) simulations using the LANL-developed code LATTE is limited by the time required to compute the density matrix at each time step. The density matrix has been computed historically via the diagonalization of the Hamiltonian… CONTINUE READING