講演情報
[3C08]Simulating Nuclear Quantum Effects in Water Isotopologues using Path Integral Molecular Dynamics and Related Methods
*Bo Thomsen1, Motoyuki Shiga1 (1. JAEA)
キーワード：
Nuclear Quantum Effects、Water Isotopologues、Path Integral Molecular Dynamics、Machine Learning
Path Integral Molecular Dynamics (PIMD) is essential for modeling atomic-scale differences in the structure and dynamics of water isotopologues. In this talk, we detail recent developments in PIMD and related methods, demonstrating their applicability to modeling water and its isotopologues in the liquid phase. Our recently published method, SL-PIHMC-MIX, enables us to study the accuracy of various DFT functionals for water modeling, achieving an order-of-magnitude increase in computational efficiency over standard PIMD. We will also showcase our latest work on machine-learned potentials, which enable the study of rotational and diffusional dynamics of water molecules. These studies benefit from significant gains in parallel efficiency recently introduced into our locally developed code.