Molecular dynamics: from the first principles of quantum mechanics to computer aided materials design

Speaker

Anders M.N. Niklasson, Theoretical Division Los Alamos National Laboratory Los Alamos, New Mexico, USA

Abstract

A new framework for quantum-based molecular dynamics simulations is presented that provides a significant increase in the accessible time and length scales compared to previous formulations. The new framework has been developed by means of a multidisciplinary, coordinated design approach, where we reformulate the underlying equations to allow for new integration algorithms, solvers and data structures that are easily adapted to run on emerging hybrid exascale architectures. For the first time, quantum-based Born-Oppenheimer molecular dynamics appears as a realistic alternative to classical force field methods in nanosecond simulations with over 10,000 atoms. The new framework opens the door to a new generation computer aided materials design and analysis, which is applicable to a broad variety of systems in chemistry, materials science, and biology.

Refs: A.M.N. Niklasson, “Extended Born-Oppenheimer molecular dynamics”, Phys. Rev. Lett. 100, 123004 (2008); M.J. Cawkwell and A.M.N. Niklasson, “Energy conserving, linear scaling Born-Oppenheimer molecular dynamic“, J. Chem. Phys. 137, 134106 (2012); S.M. Mniszewski et. al, “Efficient Parallel Linear Scaling Construction of the Density Matrix for Born-Oppenheimer Molecular Dynamics”, J. Chem. Theory Comput. 11, 4644 (2015); A.M.N. Niklasson and M.J. Cawkwell “Generalized extended Lagrangian Born-Oppenheimer molecular dynamics”, J. Chem. Phys. 141, 164123 (2014); A.M.N. Niklasson et. al “Graph-based linear scaling electronic structure theory”, J. Chem. Phys. 144, 234101 (2016); A.M.N. Niklasson “Next generation extended Lagrangian first principles molecular dynamics”, arXiv.org > cond-mat > arXiv.1705.10845