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

arXiv · 1512.09267

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

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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 newcomputational toolbo x 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.

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Stefan Knecht, Erik Donovan Hedegård, Sebastian Keller, Arseny Kovyrshin, Yingjin Ma, Andrea Muolo, Christopher J. Stein, Markus Reiher. 2016-04-21. New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation. https://doi.org/10.2533/chimia.2016.244

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