ADF Science papers: Actinide-Noble Gas Complexes and Au20

Recently two remarkable scientific research works using the Amsterdam Density Functional (ADF) program have been published in Science magazine by Pacific Northwest National Laboratory scientist Dr. Jun Li and his collaborators. This research involves the relativistic density functional theoretical investigations of the first-ever actinide-noble gas (Ng) complexes CUO(Ng)x (Science, 2002, 295, 2242-2245) and a surprisingly stable Au20 pyramid molecule (Science, 2003, 299, 864-867).

Au20 TDDFT spectrum

Dr. Li et al. used the ADF program to perform calculations of geometry optimizations, vibrational frequencies, energetics, excited states properties, solvent effects, and some other physico-chemical properties of the systems mentioned above.

“The unique relativistic quantum chemistry features of the ADF program greatly facilitate our research,” said Li. “The problems that we are investigating are highly challenging because of the complexity of the heavy-element systems and the size of the molecules. We benefited a great deal from ADF because of its superb efficiency, robust parallel scalability, and high accuracy. Without ADF and the high performance computing resources we have in our laboratory, it would be difficult for us to fulfill what we have accomplished. We have been very pleased with many of the state-of-the-art features available in ADF for tackling transition-metal and heavy-element systems”.

Dr. Li is currently a senior research scientist working at the Molecular Science Computing Facility in the William R. Wiley Environmental Molecular Sciences Laboratory, a US Department of Energy national user facility at PNNL. Li’s collaborators include his former mentor Professor Bruce Bursten at Ohio State University, Professor Lai-Sheng Wang at Washington State University, and Professor Lester Andrews at University of Virginia.

geometry optimizations, vibrational frequencies, energetics, excited states properties, solvent effects, relativistic effects

J. Li, B. E. Bursten, B. Liang and L. Andrews, Noble GasÐctinide Compounds: Complexation of the CUO Molecule by Ar, Kr, and Xe Atoms in Noble Gas Matrices. Science 295, 2242 (2002).
J. Li, X. Li, H.-J. Zhai and L.-S. Wang Au20: A Tetrahedral Cluster. Science 299, 864 (2003).

Key concepts