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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Ed. by Weitzel, Karl-Michael

12 Issues per year


IMPACT FACTOR increased in 2014: 1.356

SCImago Journal Rank (SJR) 2014: 0.421
Source Normalized Impact per Paper (SNIP) 2014: 0.521
Impact per Publication (IPP) 2014: 1.140

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The Density Matrix Renormalization Group Algorithm in Quantum Chemistry

Konrad Heinrich Marti / Markus Reiher*

* Correspondence address: ETH Zurich, Laboratorium für Physikalische Chemie, Wolfgang-Pauli-Str. 10, 8093 Zürich, Schweiz,

Citation Information: Zeitschrift für Physikalische Chemie International journal of research in physical chemistry and chemical physics. Volume 224, Issue 3-4, Pages 583–599, ISSN (Print) 0942-9352, DOI: 10.1524/zpch.2010.6125, May 2010

Publication History

Published Online:
2010-05-10

Abstract

In this work, we derive the density matrix renormalization group (DMRG) algorithm in the language of configuration interaction. Furthermore, the development of DMRG in quantum chemistry is reviewed and DMRG-specific peculiarities are discussed. Finally, we discuss new results for a dinuclear μ-oxo bridged copper cluster, which is an important active-site structure in transition-metal chemistry, an area in which we pioneered the application of DMRG.

Keywords: Quantum Chemistry; Electron Correlation; Density Matrix Renormalization Group; Transition Metal Chemistry

Citing Articles

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[1]
Yingjin Ma, Jing Wen, and Haibo Ma
The Journal of Chemical Physics, 2015, Volume 143, Number 3, Page 034105
[2]
Sebastian Keller, Katharina Boguslawski, Tomasz Janowski, Markus Reiher, and Peter Pulay
The Journal of Chemical Physics, 2015, Volume 142, Number 24, Page 244104
[3]
Erik Donovan Hedegård, Stefan Knecht, Jesper Skau Kielberg, Hans Jørgen Aagaard Jensen, and Markus Reiher
The Journal of Chemical Physics, 2015, Volume 142, Number 22, Page 224108
[4]
Leon Freitag, Stefan Knecht, Sebastian F. Keller, Mickaël G. Delcey, Francesco Aquilante, Thomas Bondo Pedersen, Roland Lindh, Markus Reiher, and Leticia González
Phys. Chem. Chem. Phys., 2015, Volume 17, Number 22, Page 14383
[5]
Tomasz A. Wesolowski, Sapana Shedge, and Xiuwen Zhou
Chemical Reviews, 2015, Volume 115, Number 12, Page 5891
[6]
Michael Jäger, Leon Freitag, and Leticia González
Coordination Chemistry Reviews, 2015
[7]
Katharina Boguslawski, Christoph R. Jacob, and Markus Reiher
Journal of Chemical Theory and Computation, 2011, Volume 7, Number 9, Page 2740
[8]
Sebastian Mai, Philipp Marquetand, and Leticia González
International Journal of Quantum Chemistry, 2015, Page n/a
[9]
V. Murg, F. Verstraete, R. Schneider, P. R. Nagy, and Ö. Legeza
Journal of Chemical Theory and Computation, 2015, Volume 11, Number 3, Page 1027
[10]
Thomas Dresselhaus, Johannes Neugebauer, Stefan Knecht, Sebastian Keller, Yingjin Ma, and Markus Reiher
The Journal of Chemical Physics, 2015, Volume 142, Number 4, Page 044111
[11]
Roberto Olivares-Amaya, Weifeng Hu, Naoki Nakatani, Sandeep Sharma, Jun Yang, and Garnet Kin-Lic Chan
The Journal of Chemical Physics, 2015, Volume 142, Number 3, Page 034102
[12]
Konrad H. Marti and Markus Reiher
Physical Chemistry Chemical Physics, 2011, Volume 13, Number 15, Page 6750
[13]
Corinne Duperrouzel, Paweł Tecmer, Katharina Boguslawski, Gergely Barcza, Örs Legeza, and Paul W. Ayers
Chemical Physics Letters, 2015, Volume 621, Page 160
[14]
E. Fertitta, B. Paulus, G. Barcza, and Ö. Legeza
Physical Review B, 2014, Volume 90, Number 24
[15]
Maren Podewitz, Martin T. Stiebritz, and Markus Reiher
Faraday Discuss., 2011, Volume 148, Page 119
[17]
Shane M. Parker and Toru Shiozaki
The Journal of Chemical Physics, 2014, Volume 141, Number 21, Page 211102
[18]
Yuki Kurashige, Jakub Chalupský, Tran Nguyen Lan, and Takeshi Yanai
The Journal of Chemical Physics, 2014, Volume 141, Number 17, Page 174111
[19]
Jakub Chalupský, Tibor András Rokob, Yuki Kurashige, Takeshi Yanai, Edward I. Solomon, Lubomír Rulíšek, and Martin Srnec
Journal of the American Chemical Society, 2014, Volume 136, Number 45, Page 15977
[20]
Paweł Tecmer, Katharina Boguslawski, Paul A. Johnson, Peter A. Limacher, Matthew Chan, Toon Verstraelen, and Paul W. Ayers
The Journal of Physical Chemistry A, 2014, Volume 118, Number 39, Page 9058
[21]
Sebastian Wouters and Dimitri Van Neck
The European Physical Journal D, 2014, Volume 68, Number 9
[22]
Katharina Boguslawski, Paweł Tecmer, Paul W. Ayers, Patrick Bultinck, Stijn De Baerdemacker, and Dimitri Van Neck
Physical Review B, 2014, Volume 89, Number 20
[23]
Csaba Nemes, Gergely Barcza, Zoltán Nagy, Örs Legeza, and Péter Szolgay
Computer Physics Communications, 2014, Volume 185, Number 6, Page 1570
[24]
Stefan Knecht, Örs Legeza, and Markus Reiher
The Journal of Chemical Physics, 2014, Volume 140, Number 4, Page 041101
[25]
Naoki Nakatani, Sebastian Wouters, Dimitri Van Neck, and Garnet Kin-Lic Chan
The Journal of Chemical Physics, 2014, Volume 140, Number 2, Page 024108
[26]
Paweł Tecmer, Katharina Boguslawski, Örs Legeza, and Markus Reiher
Phys. Chem. Chem. Phys., 2014, Volume 16, Number 2, Page 719
[28]
Katharina Boguslawski, Paweł Tecmer, Gergely Barcza, Örs Legeza, and Markus Reiher
Journal of Chemical Theory and Computation, 2013, Volume 9, Number 7, Page 2959
[29]
Udo Benedikt, Henry Auer, Mike Espig, Wolfgang Hackbusch, and Alexander A. Auer
Molecular Physics, 2013, Volume 111, Number 16-17, Page 2398
[30]
Naoki Nakatani and Garnet Kin-Lic Chan
The Journal of Chemical Physics, 2013, Volume 138, Number 13, Page 134113
[31]
Katharina Boguslawski, Pawel̷ Tecmer, Örs Legeza, and Markus Reiher
The Journal of Physical Chemistry Letters, 2012, Volume 3, Number 21, Page 3129
[32]
Christoph R. Jacob and Markus Reiher
International Journal of Quantum Chemistry, 2012, Volume 112, Number 23, Page 3661
[33]
Katharina Boguslawski, Konrad H. Marti, Örs Legeza, and Markus Reiher
Journal of Chemical Theory and Computation, 2012, Volume 8, Number 6, Page 1970
[34]
Garnet Kin-Lic Chan
Wiley Interdisciplinary Reviews: Computational Molecular Science, 2012, Volume 2, Number 6, Page 907
[35]
Katharina Boguslawski, Konrad H. Marti, and Markus Reiher
The Journal of Chemical Physics, 2011, Volume 134, Number 22, Page 224101
[36]
G. Barcza, Ö. Legeza, K. H. Marti, and M. Reiher
Physical Review A, 2011, Volume 83, Number 1

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