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Open Quantum Dynamics Calculations with the Hierarchy Equations of Motion on Parallel Computers
Johan Strümpfer1, Klaus Schulten
1Center for Biophysics and Computational Biology, University of Illinois at Urbana-Champaign.
Journal of Chemical Theory and Computation
|October 30, 2012
Summary
The PHI software enables efficient quantum dynamics calculations for open quantum systems using the hierarchy equations of motion. This computational tool makes complex biological systems tractable for studying phenomena like excitation transfer.
Area of Science:
- Quantum mechanics
- Computational physics
- Biophysics
Background:
- Calculating open quantum system evolution is computationally challenging.
- The hierarchy equations of motion (HEOM) offer a powerful theoretical model.
- HEOM have been under-utilized due to high computational cost.
Purpose of the Study:
- Introduce the PHI software for solving HEOM.
- Demonstrate the scalability and efficiency of PHI on parallel computers.
- Apply PHI to a biologically relevant quantum dynamics problem.
Main Methods:
- Development of the PHI quantum dynamics software.
- Implementation of a specific integrator for HEOM.
- Utilizing concurrent processing on parallel computing architectures.
Main Results:
- PHI effectively solves the hierarchy equations of motion.
- PHI demonstrates excellent scaling and efficiency on large parallel systems.
- Successful application to inter-complex excitation transfer in a 50-pigment system.
Conclusions:
- PHI makes complex quantum dynamics simulations of biological systems feasible.
- The software overcomes previous computational limitations of HEOM.
- Enables detailed study of energy transfer in light-harvesting complexes.
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