ct5b00548_si_002.mp4 (7.04 MB)
Combining 2d-Periodic Quantum Chemistry with Molecular Force Fields: A Novel QM/MM Procedure for the Treatment of Solid-State Surfaces and Interfaces
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posted on 2015-12-08, 00:00 authored by Thomas S. Hofer, Andreas O. TirlerThe 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(0001) that a properly adjusted embedding potential
supplemented by adequate non-Coulombic potentials (if required) enables
the application of the QM/MM framework in all-atom structure optimization
and molecular dynamics (MD) simulation. The commonly employed constraint
to keep at least some of the embedding atoms at fixed position is
not required. Two exemplary applications of H2O on MgO(100)
and H2 on Be(0001) demonstrate the applicability of the
framework in exemplary MD simulation studies.