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Title: The ab-initio density matrix renormalization group in practice

Abstract

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.

Authors:
; ; ; ;  [1];  [1];  [2]
  1. Department of Chemistry, Princeton University, Princeton, New Jersey 08544 (United States)
  2. (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

Olivares-Amaya, Roberto, Hu, Weifeng, Sharma, Sandeep, Yang, Jun, Chan, Garnet Kin-Lic, Nakatani, Naoki, and Catalysis Research Center, Hokkaido University, Kita 21 Nishi 10, Sapporo, Hokkaido 001-0021. The ab-initio density matrix renormalization group in practice. United States: N. p., 2015. Web. doi:10.1063/1.4905329.
Olivares-Amaya, Roberto, Hu, Weifeng, Sharma, Sandeep, Yang, Jun, Chan, Garnet Kin-Lic, Nakatani, Naoki, & Catalysis Research Center, Hokkaido University, Kita 21 Nishi 10, Sapporo, Hokkaido 001-0021. The ab-initio density matrix renormalization group in practice. United States. doi:10.1063/1.4905329.
Olivares-Amaya, Roberto, Hu, Weifeng, Sharma, Sandeep, Yang, Jun, Chan, Garnet Kin-Lic, Nakatani, Naoki, and Catalysis Research Center, Hokkaido University, Kita 21 Nishi 10, Sapporo, Hokkaido 001-0021. Wed . "The ab-initio density matrix renormalization group in practice". United States. doi:10.1063/1.4905329.
@article{osti_22415993,
title = {The ab-initio density matrix renormalization group in practice},
author = {Olivares-Amaya, Roberto and Hu, Weifeng and Sharma, Sandeep and Yang, Jun and Chan, Garnet Kin-Lic and Nakatani, Naoki and Catalysis Research Center, Hokkaido University, Kita 21 Nishi 10, Sapporo, Hokkaido 001-0021},
abstractNote = {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.},
doi = {10.1063/1.4905329},
journal = {Journal of Chemical Physics},
number = 3,
volume = 142,
place = {United States},
year = {Wed Jan 21 00:00:00 EST 2015},
month = {Wed Jan 21 00:00:00 EST 2015}
}