86 citations · 87 across the 2 of their papers we have counts for
2 papers
cond-mat.mtrl-sci2025★ 1 cited
Getting the manifold right: The crucial role of orbital resolution in DFT+U for mixed d-f electron compounds
Kinga Warda, Eric Macke, Iurii Timrov +2
Accurately modeling compounds with partially filled and shells remains a hard challenge for density-functional theory, due to large self-interaction errors stemming from lo…
cond-mat.mtrl-sci2008★ 86 cited
Development of a Classical Force Field for the Oxidised Si Surface: Application to Hydrophilic Wafer Bonding
Daniel J. Cole, Mike C. Payne, Gabor Csanyi +2
We have developed a classical two- and three-body interaction potential to simulate the hydroxylated, natively oxidised Si surface in contact with water solutions, based on the com…