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Long-range correlation energy calculated from coupled atomic response functions
Alberto Ambrosetti, Anthony M. Reilly, Robert A. DiStasio +1
An accurate determination of the electron correlation energy is essential for describing the structure, stability, and function in a wide variety of systems, ranging from gas-phase…
On the Accuracy of van der Waals Inclusive Density-Functional Theory Exchange-Correlation Functionals for Ice at Ambient and High Pressures
Biswajit Santra, Jiří Klimeš, Alexandre Tkatchenko +5
Density-functional theory (DFT) has been widely used to study water and ice for at least 20 years. However, the reliability of different DFT exchange-correlation (xc) functionals f…
Machine Learning of Molecular Electronic Properties in Chemical Compound Space
Grégoire Montavon, Matthias Rupp, Vivekanand Gobre +5
The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identifica…
Exploring the Bonding of Large Hydrocarbons on Noble Metals: Diindoperylene on Cu(111), Ag(111), and Au(111)
C. Bürker, N. Ferri, A. Tkatchenko +7
We present a benchmark study for the adsorption of a large pi-conjugated organic molecule on different noble metal surfaces, which is based on X-ray standing wave (XSW) measurement…