New approaches for ab initio calculations of molecules with strong electron correlation

Stefan Knecht; Erik Donovan Hedegård; Sebastian Keller; Arseny Kovyrshin; Yingjin Ma; Andrea Muolo; Christopher J. Stein; Markus Reiher

doi:10.2533/chimia.2016.244

New approaches for ab initio calculations of molecules with strong electron correlation

Stefan Knecht^*
, Erik Donovan Hedegård
, Sebastian Keller
, Arseny Kovyrshin
, Yingjin Ma
, Andrea Muolo
, Christopher J. Stein
, Markus Reiher

^*Corresponding author for this work

ETH Zürich

Research output: Contribution to journal › Journal article › Research › peer-review

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Abstract

Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our new computational toolbox which implements the quantum chemical density matrix renormalization group in a second-generation algorithm. We present an overview of the different components of this toolbox.

Original language	English
Journal	Chimia
Volume	70
Issue number	4
Pages (from-to)	244-251
ISSN	0009-4293
DOIs	https://doi.org/10.2533/chimia.2016.244
Publication status	Published - Apr 2016
Externally published	Yes

Keywords

Ab initio quantum chemistry
DMRG
Matrix product operators
Strong electron correlation
Tensor network states

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10.2533/chimia.2016.244Licence: CC BY-NC

Open access versionFinal published version, 364 KBLicence: CC BY-NC

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title = "New approaches for ab initio calculations of molecules with strong electron correlation",

abstract = "Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our new computational toolbox which implements the quantum chemical density matrix renormalization group in a second-generation algorithm. We present an overview of the different components of this toolbox.",

keywords = "Ab initio quantum chemistry, DMRG, Matrix product operators, Strong electron correlation, Tensor network states",

author = "Stefan Knecht and Hedeg{\aa}rd, \{Erik Donovan\} and Sebastian Keller and Arseny Kovyrshin and Yingjin Ma and Andrea Muolo and Stein, \{Christopher J.\} and Markus Reiher",

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doi = "10.2533/chimia.2016.244",

language = "English",

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T1 - New approaches for ab initio calculations of molecules with strong electron correlation

AU - Knecht, Stefan

AU - Hedegård, Erik Donovan

AU - Keller, Sebastian

AU - Kovyrshin, Arseny

AU - Ma, Yingjin

AU - Muolo, Andrea

AU - Stein, Christopher J.

AU - Reiher, Markus

PY - 2016/4

Y1 - 2016/4

N2 - Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our new computational toolbox which implements the quantum chemical density matrix renormalization group in a second-generation algorithm. We present an overview of the different components of this toolbox.

AB - Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our new computational toolbox which implements the quantum chemical density matrix renormalization group in a second-generation algorithm. We present an overview of the different components of this toolbox.

KW - Ab initio quantum chemistry

KW - DMRG

KW - Matrix product operators

KW - Strong electron correlation

KW - Tensor network states

U2 - 10.2533/chimia.2016.244

DO - 10.2533/chimia.2016.244

M3 - Journal article

AN - SCOPUS:84971324378

SN - 0009-4293

VL - 70

SP - 244

EP - 251

JO - Chimia

JF - Chimia

IS - 4

ER -

New approaches for ab initio calculations of molecules with strong electron correlation

Abstract

Keywords

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