Theoretical polymerization method: Developing a super-efficient method for calculating the electronic structureof a polymer
A small oligomer is used as the starting cluster.
Our method mimics a polymerisation reaction, and only the reaction area is calculated.
The electronic structure of the polymer chain is sequentially calculated.
A series of local calculations treating only interactions between the attacking monomer and the polymer-side reactive terminal are repeated to efficiently and accurately obtain the electronic structure for the entire system.
Calculations are fast and do not impose a heavy processing workload in terms of disk capacity. Consequently, the method is distinguished by the fact that it can be used to perform calculations efficiently for systems whose size makes use of conventional methods impossible.
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