Publications by authors named "Andrey S Mysovsky"
Seamless Multilayer─A Novel Total Energy Partition Scheme for Embedded and Hybrid Calculations.
J Chem Theory Comput
December 2023
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.