The ab-initio density matrix renormalization group in practice
The ab-initio density matrix renormalization group (DMRG) is a tool that can be applied to a wide variety of interesting problems in quantum chemistry. Here, we examine the density matrix renormalization group from the vantage point of the quantum chemistry user. What kinds of problems is the DMRG well-suited to? What are the largest systems that can be treated at practical cost? What sort of accuracies can be obtained, and how do we reason about the computational difficulty in different molecules? By examining a diverse benchmark set of molecules: π-electron systems, benchmark main-group and transition metal dimers, and the Mn-oxo-salen and Fe-porphine organometallic compounds, we provide some answers to these questions, and show how the density matrix renormalization group is used in practice.
© 2015 AIP Publishing LLC. Received 14 September 2014; accepted 19 December 2014; published online 15 January 2015. This work was primarily supported by NSF Grant No. OCI-1265278. Additional funding was provided by NSF Grant No. CHE-1265277. The authors acknowledge Helen van Aggelen for useful discussions regarding plot designs, Peter Knowles and Andy May for their help with implementing BLOCK within MOLPRO, Kantharuban Sivalingam for his help with implementing BLOCK within ORCA, and Yihan Shao, for his help with implementing BLOCK within QCHEM.
Published - 1_2E4905329.pdf