Thursday, November 16, 2017
1:00 pm
Watson 104

Materials Science Special Lecture

Molecular Dynamics—From the First Principles of Quantum Mechanics to Computer Aided Materials Design
Anders Niklasson, Theoretical Division, Los Alamos National Laboratory

A new framework for quantum-based molecular dynamics simulations is presented that provides an
increase in the accessible time and length scales by orders of magnitude.  For the first time,
quantum-based Born-Oppenheimer molecular dynamics appears as a realistic alternative to classical force
field methods in nanosecond simulations with 10,000-100,000 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 "Next generation extended Lagrangian first principles molecular dynamics",
J. Chem. Phys. 147, 054103 (2017); M.J. Cawkwell and A.M.N. Niklasson, A.M.N. Niklasson et. al
"Graph-based linear scaling electronic structure theory", J. Chem. Phys. 144, 234101 (2016);
M.J. Cawkwell and A.M.N. Niklasson, "Energy conserving, linear scaling Born-Oppenheimer molecular
dynamic", J. Chem. Phys. 137, 134106 (2012); A.M.N. Niklasson, "Extended Born-Oppenheimer molecular
dynamics", Phys. Rev. Lett. 100, 123004 (2008);


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