2 results match your criteria: "A.P. Vinogradov Institute of Geochemistry SB RAS[Affiliation]"
Seamless Multilayer─A Novel Total Energy Partition Scheme for Embedded and Hybrid Calculations.
J Chem Theory Comput
December 2023
A.P. Vinogradov Institute of Geochemistry SB RAS, 1a Favorsky Street, 664033 Irkutsk, Russia.
Article Synopsis
- The paper introduces a novel multilayer approach that integrates both additive and subtractive quantum mechanics/molecular mechanics (QM/MM) methods as specific cases.
- It proposes a new definition of total energy in QM/MM based on dividing the system into three layers: inner QM, outer QM, and classical MM regions.
- Initial test calculations indicate that this seamless multilayer method simplifies QM/MM studies of covalent inorganic solids by eliminating the need for interface parameterization and simplifying boundary corrections, although further adjustments may be needed for ionic compounds like α-AlO.
The paper presents the results of a comprehensive study of effects that In ion impurities have on the optical properties of SrF and SrF:Ce crystals. The investigations were carried out both by optical spectroscopy methods and quantum chemical calculations. To estimate the effect of indium impurities on the optical band gap of the crystals, the DFT calculations were performed for SrF crystals doped with different concentrations of In ions.
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