What is it about?

Accurate computer simulation of molecular motion is a powerful tool for understanding chemical reactions and other molecular processes. In this work we consider certain computational methods that are fully based on quantum mechanics. We derive very general mathematical equations and explore how these methods perform when the equations are implemented in computer code. In particular, we show that the simulations can sometimes run into numerical problems and how these problems can potentially be removed.

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Why is it important?

Time-dependent theory is becoming more and more important in the field of quantum chemistry and there is thus a need for developing efficient methods and addressing fundamental issues.


Writing this paper was a great satisfaction and the result of months of work. I hope that others will also take interest in the paper in spite of its abstract and highly technical nature.

Mads Højlund
Department of Chemistry, Aarhus University

Read the Original

This page is a summary of: Bivariational time-dependent wave functions with biorthogonal adaptive basis sets: General formulation and regularization of equations of motion through polar decomposition, The Journal of Chemical Physics, December 2022, American Institute of Physics, DOI: 10.1063/5.0127431.
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