Speaker
Description
Leveraging Nuclear Quantum Effects in Molecular Dynamics with HPC Software for Advanced Simulations and Cross-Disciplinary Research.
Nuclear Quantum Effects (NQE), such as tunneling, vibrational zero-point energy (ZPE), and isotope effects, play a pivotal role in atomic-scale simulations, particularly in materials science, catalysis, and drug discovery. However, the prohibitive computational cost of including NQE has historically limited their integration into conventional molecular dynamics (MD) simulations. This presentation demonstrates how NQE can be effectively incorporated into MD software, with methods implemented in Tinker HP, a leading HPC software for computational chemistry. By leveraging this integration, the precision of MD simulations is enhanced, expanding their applicability to a wider range of systems. This work highlights the benefits of incorporating NQE in simulations, enabling a more accurate understanding of complex phenomena, and emphasizes the transformative role of HPC in advancing simulations across diverse research fields.
