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.
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21 January 2015
Research Article|
January 15 2015
The ab-initio density matrix renormalization group in practice Available to Purchase
Roberto Olivares-Amaya;
Roberto Olivares-Amaya
a)
1Department of Chemistry,
Princeton University
, Princeton, New Jersey 08544, USA
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Weifeng Hu;
Weifeng Hu
a)
1Department of Chemistry,
Princeton University
, Princeton, New Jersey 08544, USA
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Naoki Nakatani;
Naoki Nakatani
1Department of Chemistry,
Princeton University
, Princeton, New Jersey 08544, USA
2Catalysis Research Center,
Hokkaido University
, Kita 21 Nishi 10, Sapporo, Hokkaido 001-0021, Japan
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Sandeep Sharma;
Sandeep Sharma
1Department of Chemistry,
Princeton University
, Princeton, New Jersey 08544, USA
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Jun Yang
;
Jun Yang
1Department of Chemistry,
Princeton University
, Princeton, New Jersey 08544, USA
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Garnet Kin-Lic Chan
Garnet Kin-Lic Chan
1Department of Chemistry,
Princeton University
, Princeton, New Jersey 08544, USA
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Roberto Olivares-Amaya
1,a)
Weifeng Hu
1,a)
Naoki Nakatani
1,2
Sandeep Sharma
1
Jun Yang
1
Garnet Kin-Lic Chan
1
1Department of Chemistry,
Princeton University
, Princeton, New Jersey 08544, USA
2Catalysis Research Center,
Hokkaido University
, Kita 21 Nishi 10, Sapporo, Hokkaido 001-0021, Japan
a)
R. Olivares-Amaya and W. Hu contributed equally to this work.
J. Chem. Phys. 142, 034102 (2015)
Article history
Received:
September 14 2014
Accepted:
December 19 2014
Citation
Roberto Olivares-Amaya, Weifeng Hu, Naoki Nakatani, Sandeep Sharma, Jun Yang, Garnet Kin-Lic Chan; The ab-initio density matrix renormalization group in practice. J. Chem. Phys. 21 January 2015; 142 (3): 034102. https://doi.org/10.1063/1.4905329
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