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19982026
most citedHybrid Density Functional Study of Structural and Electronic Properties of Functionalized \ce{Ti_{n+1}X_n} (X= C, N) monolayers

630 citations · 3.3k across the 41 of their papers we have counts for

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Showing 2020 · physics.comp-phShow all

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physics.comp-ph2020★ 28 cited

Systematic Comparison and Cross-validation of Fixed-Node Diffusion Monte Carlo and Phaseless Auxiliary-Field Quantum Monte Carlo in Solids

Fionn D. Malone, Anouar Benali, Miguel A. Morales +3

Quantum Monte Carlo (QMC) methods are some of the most accurate methods for simulating correlated electronic systems. We investigate the compatibility, strengths and weaknesses of…