2015
DOI: 10.1021/acs.jctc.5b00548
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Combining 2d-Periodic Quantum Chemistry with Molecular Force Fields: A Novel QM/MM Procedure for the Treatment of Solid-State Surfaces and Interfaces

Abstract: The feasibility of a novel approach for the hybrid quantum mechanical/molecular mechanical (QM/MM) treatment of solid-state surfaces without the requirement of artificially keeping atoms at fixed positions is explored. In order to avoid potential artifacts of the QM/MM transition near the surface, a 2d-periodic QM treatment of the system is employed. Thus, the only QM/MM interface between atoms of the solid is along the non-periodic z-dimension. It is shown for the metal oxide and metal systems MgO(100) and Be… Show more

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Cited by 23 publications
(49 citation statements)
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References 170 publications
(206 reference statements)
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“…The employed 3d-periodic DFTB/MM framework was implemented in our previously developed QM/MM MD simulation program [60][61][62] interfaced to the DFTB+ package. Each atom in the cell was considered as irreducible as required by the molecular dynamics framework.…”
Section: Molecular Dynamics Simulationmentioning
confidence: 99%
See 1 more Smart Citation
“…The employed 3d-periodic DFTB/MM framework was implemented in our previously developed QM/MM MD simulation program [60][61][62] interfaced to the DFTB+ package. Each atom in the cell was considered as irreducible as required by the molecular dynamics framework.…”
Section: Molecular Dynamics Simulationmentioning
confidence: 99%
“…However, the increasingly successful density functional tight binding (DFTB) approach, 55,56 representing a DFT-parametrized variant of tight binding (TB) theory, 57 proved as a viable alternative to balance the accuracy of results and the associated computational demand. In this work, selfconsistent charge density functional tight binding (SCC DFTB) 58,59 interfaced to our in-house developed molecular dynamics simulation engine [60][61][62] was applied to study the properties of the E and Z isomers of tF-AZB in the DMOF-1 host lattice.…”
Section: Introductionmentioning
confidence: 99%
“…A promising solution which is rapidly growing along many lines of research is to perform hybrid multi-scale simulations. [1,[29][30][31][32][33][34][35][36][37] In this context an interesting approach is to treat crucial parts of a relatively large device using full quantum-chemical detail, while reducing the number of degrees of freedom to the bare essentials elsewhere. [1, 29-33, 38, 39] A very popular example, coming from a biomolecular context, is the quantum mechanics/molecular mechanics (QM/MM) technique, [40] which has also been generalized to study solid-state surfaces and interfaces.…”
Section: Introductionmentioning
confidence: 99%
“…Today, four decades after these influential developments, QM/MM methods are regarded as one of the most influential approaches for the description of challenging chemical phenomena. Initially conceived in the framework of biomolecular simulations (Friesner and Guallar, 2005 ; Hu and Yang, 2009 ; van der Kamp and Mulholland, 2013 ; de Visser et al, 2014 ; Cui, 2016 ; Lu et al, 2016 ; Quesne et al, 2016 ), the range of QM/MM methods has been substantially extended to include other areas accessing inter alia solid-state chemistry and material science (Gonis and Garland, 1977 ; Krüger and Rösch, 1994 ; Stefanovich and Truong, 1996 ; Jacob et al, 2001 ; Herschend et al, 2004 ; Keal et al, 2011 ; Bjornsson and Bühl, 2012 ; Golze et al, 2013 , 2015 ; Hofer and Tirler, 2015 ) and solution chemistry (Staib and Borgis, 1995 ; Tuñón et al, 1995 , 1996 ; Gao, 1996 ; Hofer et al, 2010 , 2011 , 2012 ; Weiss and Hofer, 2012 ; Hofer, 2014 ) as well. These QM/MM studies have given insight into how Nature works, and, for instance, explain regio- and stereochemical selectivities during substrate activation (Faponle et al, 2016 , 2017 ; Timmins et al, 2017 ).…”
mentioning
confidence: 99%