Chan, Garnet (ORCID:0000000180096038)

DOE OSTI2025

Exploring the Design Space of Machine Learning Models for Quantum Chemistry with a Fully Differentiable Framework

Not provided.

Chemistry↗

DOE OSTI2025

Image super-resolution inspired electron density prediction

Not provided.

Science & Technology - Other Topics↗

DOE OSTI2024

Benchmarking the exponential ansatz for the Holstein model

Polarons are quasiparticles formed as a result of lattice distortions induced by charge carriers. The single-electron Holstein model captures the fundamentals of single polaron physics. We examine the power of the exponential ansatz for the polaron ground-state wavefunction in its coupled cluster, canonical transformation, and (canonically transformed) perturbative variants across the parameter space of the Holstein model. Our benchmark serves to guide future developments of polaron wavefunctions beyond the single-electron Holstein model.

Chemistry↗