Publications by authors named "Andrey 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.
Modelling the structure of Zr-rich Pb(ZrTi)O, x = 0.4 by a multiphase approach.
Phys Chem Chem Phys
October 2016
Solid solution perovskite Pb(ZrTi)O (PZT) is an industrially important material. Despite the long history of experimental and theoretical studies, the structure of this material is still under intensive discussion. In this work, we have applied structure searching coupled with density functional theory methods to provide a multiphase description of this material at x = 0.
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