• DOI:10.33774/chemrxiv-2021-qb2jb
• Corpus ID: 239009789

Computing vibrational energy levels by solving linear equations using a tensor method with an imposed rank

@inproceedings{Carrington2021ComputingVE,
  title={Computing vibrational energy levels by solving linear equations using a tensor method with an imposed rank},
  author={Tucker Carrington and Sangeeth Kallullathil},
  year={2021}
}

• T. Carrington, Sangeeth Kallullathil
• Published 15 October 2021
• Computer Science

Present day computers do not have enough memory to store the high-dimensional tensors required when using a direct product basis to compute vibrational energy levels of a polyatomic molecule with more than about 5 atoms. One way to deal with this problem is to represent tensors using a tensor format. In this paper, we use CP format. Energy levels are computed by building a basis from vectors obtained by solving linear equations. The method can be thought of as a CP realization of a block inverse iteration method with multiple shifts. The CP rank of the tensors is fixed and the linear equations are solved with an Alternating Least Squares method. There is no need for rank reduction, no need for orthogonalization, and tensors with rank larger than the fixed rank used to solve the linear equations are never generated. The ideas are tested by computing vibrational energy levels of a 64-D bilinearly coupled model Hamiltonian and of acetonitrile(12-D).