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cond-mat.mtrl-sci2023★ 5 cited
Neutral band gap of carbon by quantum Monte Carlo methods
V. Gorelov, Y. Yang, M. Ruggeri +3
We present a method of calculating the energy gap of a charge-neutral excitation using only ground-state calculations. We report Quantum Monte Carlo calculations of …
cond-mat.mtrl-sci2021★ 11 cited
Multi-scale simulation of the adsorption of lithium ion on graphite surface: from Quantum Monte Carlo to Molecular Density Functional Theory
Michele Ruggeri, Kyle Reeves, Tzu-Yao Hsu +3
The structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is n…