Block‐adaptive quantum mechanics: An adaptive divide‐and‐conquer approach to interactive quantum chemistry

  title={Block‐adaptive quantum mechanics: An adaptive divide‐and‐conquer approach to interactive quantum chemistry},
  author={Ma{\"e}l Bosson and Sergei Grudinin and S. Redon},
  journal={Journal of Computational Chemistry},
We present a novel Block‐Adaptive Quantum Mechanics (BAQM) approach to interactive quantum chemistry. Although quantum chemistry models are known to be computationally demanding, we achieve interactive rates by focusing computational resources on the most active parts of the system. BAQM is based on a divide‐and‐conquer technique and constrains some nucleus positions and some electronic degrees of freedom on the fly to simplify the simulation. As a result, each time step may be performed… Expand
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