[QE-users] How to calculate mechanical properties of polymers

[Omer Mutasim]

Hi I'm familiar with DFT modeling for metallic systems and reactions (relax,NEB.x,..) ,but now i want to study the mechanical properties of polymers (ex. Poly-propylene) such as tensile stress and modulus,...etcFor the input file, should i represent the polymer by using only the monomer ? How many monomers are needed to get accurate mechanical properties ? what about the crystal structure ? is there any CIF files available for polymers ?I will be grateful if you can suggest materials, papers links for DFT on polymersThanks in advance

Omer ElmutasimResearch AssistantKhalifa UniversityAbu Dhabi - UAE
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