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Departmental Colloquium

Towards accurate quantum dynamics of macromolecular systems on classical and quantum computers  
Guest Speaker
Prof. Phillip Stancil  
Guest Affiliation
Department of Physics and Astronomy, University of Georgia  
Thursday, March 27, 2014 4:00 pm - 5:00 pm  
Physics Auditorium (Rm. 202)  

While the past decade has seen tremendous advances in (classical) computing technologies (CPUs, GPUs, accelerators), in methodologies for molecular electronic structure, and in accurate representation of high-dimensional molecular potential energy surfaces, comparable advances in quantum dynamics computation have generally lagged. Likewise, advances in quantum computing hardware have motivated development of quantum simulation algorithms for molecular structure problems, but less so for dynamics applications. In the first half of this talk, I'll review the current status of inelastic and reactive scattering calculations for high-dimensional molecular systems on classical computers focusing on methods and size limitations for practical calculations. In the second half, the single excitation subspace (SES) approach to quantum simulation will be introduced as applied to the time-dependent Schroedinger equation [1,2]. Demonstrations of the method will be given for simulations of simple atom-atom collision systems as envisioned on large networks of coupled superconducting quantum computing devices. Resource estimation comparisons between classical computations and SES simulations will be addressed as well as the prospects for performing quantum simulations of macromolecular systems, highlighting the largest systems computable today on classical devices.