most citedDensity functional theory and DFT+U study of transition metal porphines adsorbed on Au(111) surfaces and effects of applied electric fields

101 citations · 101 across the 2 of their papers we have counts for

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cond-mat.mtrl-sci2012

Accurate numerical integration of an electron exchange hole with a screened Coulomb interaction

Jonathan E. Moussa, Peter A. Schultz

The numerical implementation of an exchange-correlation functional is not always an accurate reproduction of its theoretical specification. For example, density functionals for exc…

cond-mat.mtrl-sci2006★ 101 cited

Density functional theory and DFT+U study of transition metal porphines adsorbed on Au(111) surfaces and effects of applied electric fields

Kevin Leung, Susan B. Rempe, Peter A. Schultz +4

We apply Density Functional Theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces. DFT calculat…