3 papers
physics.chem-ph2026
DFT Accuracy on Crystal Structure Prediction with Machine Learning Interatomic Potentials
Laurence I. Midgley, Chen Lin, J. Harry Moore +8
We present an evaluation of CSP-MACE-Ã , a machine learning interatomic potential intended to replace DFT in crystal structure prediction (CSP). We decompose the total energy into…
quant-ph2025
Approximate quantum circuit compilation for proton-transfer kinetics on quantum processors
Arseny Kovyrshin, Dilhan Manawadu, Edoardo Altamura +15
Proton transfer reactions are fundamental to many chemical and biological systems, where quantum effects such as tunneling, delocalization, and zero-point motion play key kinetic c…
quant-ph2025
Quantum-Classical Auxiliary Field Quantum Monte Carlo with Matchgate Shadows on Trapped Ion Quantum Computers
Luning Zhao, Joshua J. Goings, Willie Aboumrad +38
We demonstrate an end-to-end workflow to model chemical reaction barriers with the quantum-classical auxiliary field quantum Monte Carlo (QC-AFQMC) algorithm with quantum tomograph…