Qing-fei SONG, Jun CHEN, Qing-yong MENG. Reduction Method for Quantum Dynamics Study on Large Period Cyclic Molecule[J]. Polymer Bulletin, 2019,32(10):74-79.
Qing-fei SONG, Jun CHEN, Qing-yong MENG. Reduction Method for Quantum Dynamics Study on Large Period Cyclic Molecule[J]. Polymer Bulletin, 2019,32(10):74-79. DOI: 10.14028/j.cnki.1003-3726.2019.10.008.
A new reduction strategy for quantum dynamics study on the motion of large periodic cyclic molecules is proposed. On the basis of the path-integral quantum mechanics
in this work we show an equivalence relation between large periodic cyclic molecular motion and monomer motion. And hence
to computational study the large molecular motion based on the existing computing resources
only the motion of a single monomer needs to be accurately calculated. This strategy may greatly reduce the system degree of freedom and hence the computational cost
which implies an improvement of the computational cost efficiency.