University of Ulm（乌尔姆大学）；Science Institute and Faculty of Physical Sciences, University of Iceland（冰岛大学科学研究所与物理科学学院）；Helmholtz-Institute Ulm for Electrochemical Energy Storage, University of Ulm（乌尔姆亥姆霍兹电化学储能研究所）；Karlsruhe Institute of Technology（卡尔斯鲁厄理工学院）
Julian Bessner, Anoop Ajaya Kumar Nair, Magnus Andreas Hilduberg Christiansen, Timo Jacob, Hannes Jónsson, Elvar Örn Jónsson
A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with density functional theory (DFT), is coupled to a single center multipole expansion (SCME) model, characterising H$_2$O molecules in the MM region. In SCME the H$_2$O molecules are ascribed anisotropic dipole and quadrupole polarizabilities and permanent multipoles up to and including the hexadecapole. Our embedding scheme illustrates a smooth and efficient convergence pattern of the periodic interaction potential by introducing a single and clustered multipole expansion points in the far-field. By choosing the near- and far-field expansion of the potential carefully the PE-QM/MM calculation matches the level of accuracy of a the QM calculation. In the short range, the electrostatic interaction between the QM and MM subsystems is damped with a real-space and pair-wise isotropic damping functions - resulting in a screened interaction and preventing over-polarization. In molecular dynamics simulations the two subsystems are separated with the elastic scattering assisted flexible inner region [Kirchhoff et. al. JCTC, 2021, 17, 9, 5863] - ensuring a smooth transition in the radial distribution at the boundary between the two subsystems.
A foundation machine learning potential with polarizable long-range interactions for materials modelling
The University of Hong Kong（香港大学）；Hong Kong Quantum AI Lab. Limited（香港量子人工智能实验室有限公司）；MattVerse Limited（玛特维有限公司）；Shenzhen Institute for Advanced Study, University of Electronic Science and Technology of China（电子科技大学深圳高等研究院）
Electric Field Gradient Calculations for Ice VIII and IX using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators
An efficient electrostatic embedding QM/MM method using periodic boundary conditions based on particle-mesh Ewald sums and electrostatic potential fitted charge operators
