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20182021
most citedQuantum Monte Carlo calculations of energy gaps from first principles

50 citations · 81 across the 6 of their papers we have counts for

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physics.chem-ph2021

Importance of van der Waals interactions in hydrogen adsorption on a silicon-carbide nanotube revisited with vdW-DFT and quantum Monte Carlo

Genki I. Prayogo, Hyeondeok Shin, Anouar Benali +2

DFT is a valuable tool for calculating adsorption energies toward designing materials for hydrogen storage. However, dispersion forces being absent from the theory, it remains uncl…