Title : Improved on-the-Fly MCTDH Simulations with Many-Body-Potential Tensor Decomposition and Projection Diabatization.

Pub. Date : 2019 Feb 12

PMID : 30521337






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1 The result of these improvements is that our latest version of DD-MCTDH can perform a 12-mode/2-state simulation of pyrazine, with PES evaluations at CAS level, in just 29-90 h on a standard desktop computer; this work therefore represents an enormous step towards direct quantum dynamics with MCTDH. Pyrazines Chromosome segregation 1 Drosophila melanogaster