DFTB/MD study of high-T carbon chemistry
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vQuantum mechanics is needed to describe the effect of conjugation that controls the chemistry of sp2 carbon clusters.
v MM, even bond-breaking MM, is not appropriate because it does not include the delocalized nature of the quantum world.
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vDFTB calculates the force on the fly during MD
v (roughly speaking, 103 slower than MM; 103 faster than DFT)
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vVelocity Verlet Integrator (step size: 50 au = 1.2 fs)
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vIsokinetic ensemble: Velocity is universally scaled at averagely every five steps (10% scaling after every ten steps + randomly 10% scaling) (currently)
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vCode is parallelized on EMSLfs MPP2 but scales well only from ~1000 atoms
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