4 papers
GW and Bethe-Salpeter Theory for Molecular Polaritons, Quasiparticles, and Excitons
Soohaeng Yoo Willow, Gi Beom Sim, Tae Hyeon Park +6
The electron self-energy is central to quasiparticle theory, yet how an optical cavity enters it remains unclear. We address this question for a molecule in a single-mode cavity us…
Accelerated Discovery of Nitrogen-Coordinated Dual-Atom Hydrogen Evolution Reaction Electrocatalysts via Machine Learning Potentials
Yanmei Zang, Hyun Gyu Park, Gi Beom Sim +7
The hydrogen evolution reaction (HER) is central to sustainable hydrogen production, and nitrogen coordinated dual atom catalysts (DACs) offer a promising route to noble metal acti…
Stochastic Loop Corrections to Belief Propagation for Tensor Network Contraction
Gi Beom Sim, Tae Hyeon Park, Kwang S. Kim +6
Tensor network contraction is a fundamental computational challenge underlying quantum many-body physics, statistical mechanics, and machine learning. Belief propagation (BP) provi…
Bayesian E(3)-Equivariant Interatomic Potential with Iterative Restratification of Many-body Message Passing
Soohaeng Yoo Willow, Tae Hyeon Park, Gi Beom Sim +6
Machine learning potentials (MLPs) have become essential for large-scale atomistic simulations, enabling ab initio-level accuracy with computational efficiency. However, current ML…