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Published February 15, 2004 | Published
Journal Article Open

An algorithm for large scale density matrix renormalization group calculations


We describe in detail our high-performance density matrix renormalization group (DMRG) algorithm for solving the electronic Schrödinger equation. We illustrate the linear scalability of our algorithm with calculations on up to 64 processors. The use of massively parallel machines in conjunction with our algorithm considerably extends the range of applicability of the DMRG in quantum chemistry.

Additional Information

© 2004 American Institute of Physics. Received 13 August 2003; accepted 12 November 2003. We thank the Cambridge HPCF for a grant of computer time. We would also like to thank M. Head-Gordon for support during the early part of this work.

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August 19, 2023
August 19, 2023