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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…
cond-mat.mtrl-sci2016★ 9 cited
Diffusion Quantum Monte Carlo Study of Martensitic Phase Transition: The Case of Phosphorene
Kyle G. Reeves, Yi Yao, Yosuke Kanai
Recent technical advances in dealing with finite-size errors make quantum Monte Carlo methods quite appealing for treating extended systems in electronic structure calculations, es…