Properties of Transition Metal Atoms and Ions

Donald, Beck, R.

关键词: G CODES;    TRANSITION ELEMENTS;    RARE EARTHS;    PHYSICAL PROPERTIES;    CHEMICAL PROPERTIES;    METALS;    ATOMS;    IONS;   

DOI  :  10.2172/925553
RP-ID  :  DOE/ER/14282
PID  :  OSTI ID: 925553
Others  :  TRN: US201001%%453

学科分类：化学（综合）

美国|英语

来源: SciTech Connect

【 摘 要 】

Accomplishments of this project include: (1) improvement of the accuracy and efficiency of the RCI methodology to permit it to tackle almost all TM properties, and making good progress in extending these gains to the RE. Our improvements have stimulated improvements in the GRASP package, done by Froese Fischer. RCI efficiency gains are estimated to be {approx} 200x since the start of the project - about 10x from hardware improvements (originally DOE funded) and about 20x from software improvements. The net result is that currently the longest runs don't exceed 1 day. (2) identification and removal of systematic errors in several TM properties. To some extent, the PI became a 'court of last resort' for experimenters who wondered why certain theoretical-experimental discrepancies existed. Auxiliary analysis codes were written and successfully used to improve the systematic understanding of correlation effects in TM and RE. This improved efficiency and a priori understanding of what new projects might involve. [Unsurprisingly, there are several cases which the PI was unable to resolve. Work on these is unpublished]. (3) education and training of graduate students and postdocs.