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Markus Reiher
Researcher at ETH Zurich
Publications - 447
Citations - 26003
Markus Reiher is an academic researcher from ETH Zurich. The author has contributed to research in topics: Density functional theory & Density matrix renormalization group. The author has an hindex of 72, co-authored 422 publications receiving 22261 citations. Previous affiliations of Markus Reiher include University of Alabama & Bielefeld University.
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Software news and update MOLCAS 7 : The Next Generation
Francesco Aquilante,Luca De Vico,Nicolas Ferré,Giovanni Ghigo,Per-Åke Malmqvist,Pavel Neogrády,Thomas Bondo Pedersen,Michal Pitonak,Michal Pitonak,Markus Reiher,Björn O. Roos,Luis Serrano-Andrés,Miroslav Urban,Valera Veryazov,Roland Lindh +14 more
TL;DR: The Cholesky decomposition method applied to some quantum chemical methods is described, and the ElectroStatic Potential Fitted scheme, a version of a quantum mechanics/molecular mechanics hybrid method implemented in MOLCAS, is described and discussed.
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Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
Francesco Aquilante,Jochen Autschbach,Rebecca K. Carlson,Liviu F. Chibotaru,Mickaël G. Delcey,Luca De Vico,Ignacio Fdez. Galván,Nicolas Ferré,Luis Manuel Frutos,Laura Gagliardi,Marco Garavelli,Angelo Giussani,Chad E. Hoyer,Giovanni Li Manni,Hans Lischka,Dongxia Ma,Per-Åke Malmqvist,Thomas Müller,Artur Nenov,Massimo Olivucci,Thomas Bondo Pedersen,Daoling Peng,Felix Plasser,Ben Pritchard,Markus Reiher,Ivan Rivalta,Igor Schapiro,Igor Schapiro,Javier Segarra-Martí,Michael Stenrup,Donald G. Truhlar,Liviu Ungur,Alessio Valentini,Steven Vancoillie,Valera Veryazov,Victor P. Vysotskiy,Oliver Weingart,Felipe Zapata,Roland Lindh +38 more
TL;DR: The report includes the description of a computational machinery for nonlinear optical spectroscopy through an interface to the QM/MM package Cobramm.
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Reparameterization of hybrid functionals based on energy differences of states of different multiplicity
TL;DR: In this article, it was shown that the energy splitting depends linearly on the coefficient of exact exchange admixture, and that Becke's 20% admixture should be reduced to about 15% if meaningful energetics are sought for transition-metal compounds.
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Elucidating reaction mechanisms on quantum computers
TL;DR: In this article, the authors show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example.
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The generalized Douglas–Kroll transformation
TL;DR: The most general parametrization of the unitary matrices in the Douglas-Kroll (DK) transformation sequence for relativistic electronic structure calculations was derived in this article.