Pilot Project on Code Optimization for Exact and Linearized Quantum Dynamics

Dr. Ahai Chen

Host beneficiary: Maison de la Simulation, CEA-Saclay, France

Co-affiliation: Université Paris-Sud, France; École Normale Supérieure, Paris, France

Google Scholar: https://scholar.google.com/citations?hl=en&user=KIj56rMAAAAJ

ResearchGate: https://www.researchgate.net/profile/A_Chen6

 

Description

This project is mainly for the optimisation of quantum molecular simulation with Smolyak scheme. It involves the implementation of MPI and MPI/openMP hybrid for the improvement of the code efficiency.

The code is generally applicatable for normal quantum molecular simulation. The first direct application of the code in the project will be the simulation of Clathrate hydrate.

Development Plan

List of Tasks

  • Task 1
  • MPI implementation
  • Task 2
  • MPI/openMP hybrid implementation

List of Modules

Module 1

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Module 2

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Module 3

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Published Results

Outreach Material