Author

M. Tuckerman

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Preprint Sep 2026

Scalable Simulation of Quantum Dynamics on Topological Quantum Hardware

This work establishes a framework for the representation of quantum dynamics in molecular and condensed matter systems, designed for execution on topological quantum hardware, by leveraging the non-Abelian braiding statistics of Fibonacci and Ising anyons and the Solovay-Kitaev algorithm to approximate unitary propagat...

Kritanjan Polley, M. Tuckerman · 0 citations

Preprint Jul 2026

A Distributional Framework for Generative Modeling of Molecular Crystals

This work develops a canonical parameterization, and trains energy-based generative flow networks to approximate the Boltzmann distribution over crystal structures for target molecules and space groups, and sample and analyze distributions of crystals for two molecules.

Michael Kilgour, A. Dong, M. Tuckerman et al. · 1 citation

Preprint Aug 2026

Integrated Alchemical and Conformational Enhanced Sampling for Solvation Free Energy Calculations

Accurate solvation free energies from molecular dynamics simulations require efficient sampling of coupled slow variables, including solvent coordinates, solute conformational modes, and the alchemical coordinate $\lambda$. Here, we develop a $\lambda$-dynamics framework that combines mass scaling, on-the-fly probabili...

Gabriela B. Correa, C. Abreu, Nishanth N Nair et al. · 0 citations