The abinitio density matrix renormalization group in practice
Abstract
The abinitio 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 wellsuited 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: πelectron systems, benchmark maingroup and transition metal dimers, and the Mnoxosalen and Feporphine organometallic compounds, we provide some answers to these questions, and show how the density matrix renormalization group is used in practice.
 Authors:
 Department of Chemistry, Princeton University, Princeton, New Jersey 08544 (United States)
 (Japan)
 Publication Date:
 OSTI Identifier:
 22415993
 Resource Type:
 Journal Article
 Resource Relation:
 Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 3; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACCURACY; BENCHMARKS; CHEMISTRY; DENSITY MATRIX; DIMERS; ELECTRONS; HETEROCYCLIC COMPOUNDS; IRON COMPOUNDS; MANGANESE COMPOUNDS; MOLECULES; ORGANOMETALLIC COMPOUNDS; RENORMALIZATION
Citation Formats
OlivaresAmaya, Roberto, Hu, Weifeng, Sharma, Sandeep, Yang, Jun, Chan, Garnet KinLic, Nakatani, Naoki, and Catalysis Research Center, Hokkaido University, Kita 21 Nishi 10, Sapporo, Hokkaido 0010021. The abinitio density matrix renormalization group in practice. United States: N. p., 2015.
Web. doi:10.1063/1.4905329.
OlivaresAmaya, Roberto, Hu, Weifeng, Sharma, Sandeep, Yang, Jun, Chan, Garnet KinLic, Nakatani, Naoki, & Catalysis Research Center, Hokkaido University, Kita 21 Nishi 10, Sapporo, Hokkaido 0010021. The abinitio density matrix renormalization group in practice. United States. doi:10.1063/1.4905329.
OlivaresAmaya, Roberto, Hu, Weifeng, Sharma, Sandeep, Yang, Jun, Chan, Garnet KinLic, Nakatani, Naoki, and Catalysis Research Center, Hokkaido University, Kita 21 Nishi 10, Sapporo, Hokkaido 0010021. 2015.
"The abinitio density matrix renormalization group in practice". United States.
doi:10.1063/1.4905329.
@article{osti_22415993,
title = {The abinitio density matrix renormalization group in practice},
author = {OlivaresAmaya, Roberto and Hu, Weifeng and Sharma, Sandeep and Yang, Jun and Chan, Garnet KinLic and Nakatani, Naoki and Catalysis Research Center, Hokkaido University, Kita 21 Nishi 10, Sapporo, Hokkaido 0010021},
abstractNote = {The abinitio 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 wellsuited 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: πelectron systems, benchmark maingroup and transition metal dimers, and the Mnoxosalen and Feporphine organometallic compounds, we provide some answers to these questions, and show how the density matrix renormalization group is used in practice.},
doi = {10.1063/1.4905329},
journal = {Journal of Chemical Physics},
number = 3,
volume = 142,
place = {United States},
year = 2015,
month = 1
}

{ital Ab initio} quantum chemistry using the density matrix renormalization group
In this paper we describe how the density matrix renormalization group can be used for quantum chemical calculations for molecules, as an alternative to traditional methods, such as configuration interaction or coupled cluster approaches. As a demonstration of the potential of this approach, we present results for the H{sub 2}O molecule in a standard gaussian basis. Results for the total energy of the system compare favorably with the best traditional quantum chemical methods. {copyright} {ital 1999 American Institute of Physics.} 
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