scholarly journals Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Towards Benchmark Quantum Chemistry for Transition Metals

2021 ◽  
Author(s):  
Benjamin Rudshteyn ◽  
John Weber ◽  
Dilek Coskun ◽  
Pierre A. Devlaminck ◽  
Shiwei Zhang ◽  
...  
Keyword(s):  
Quantum Monte Carlo ◽  
National Science Foundation ◽  
National Laboratory ◽  
Computer Time ◽  
Department Of Energy ◽  
National Science Foundation Grant ◽  
Science And Engineering ◽  
Oak Ridge ◽  
National Science ◽  
The U.S

Main Document<div>Supporting Information</div><div>XYZ Coordinates of Structures</div><div><br></div><div><div> An award of computer time was provided by the Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program. This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725.</div><div>This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1548562. In particular, we used San Diego Computing Center's Comet resources under grant number TG-CHE190007 and allocation ID COL151.</div><div>The Flatiron Institute is a division of the Simons Foundation.</div></div>

scholarly journals Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Towards Benchmark Quantum Chemistry for Transition Metals

2021 ◽  
Author(s):  
Benjamin Rudshteyn ◽  
John Weber ◽  
Dilek Coskun ◽  
Pierre A. Devlaminck ◽  
Shiwei Zhang ◽  
...  
Keyword(s):  
Quantum Monte Carlo ◽  
National Science Foundation ◽  
National Laboratory ◽  
Computer Time ◽  
Department Of Energy ◽  
National Science Foundation Grant ◽  
Science And Engineering ◽  
Oak Ridge ◽  
National Science ◽  
The U.S

Main Document<div>Supporting Information</div><div>XYZ Coordinates of Structures</div><div><br></div><div><div> An award of computer time was provided by the Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program. This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725.</div><div>This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1548562. In particular, we used San Diego Computing Center's Comet resources under grant number TG-CHE190007 and allocation ID COL151.</div><div>The Flatiron Institute is a division of the Simons Foundation.</div></div>

Scheduling Block-Cyclic Array Redistribution**This work was supported in part by the National Science Foundation Grant No. ASC-9005933; by the Defense Advanced Research Projects Agency under contract DAAH04-95-1-0077, administered by the Army Research Office; by the Department of Energy Office of Computational and Technology Research, Mathematical, Information, and Computational Sciences Division under Contract DE-AC05-84OR21400; by the National Science Foundation Science and Technology Center Cooperative Agreement No. CCR-8809615; by the CNRS-ENS Lyon-INRIA project ReMaP; and by the Eureka Project EuroTOPS. Yves Robert is on leave from Ecole Normale Supérieure de Lyon and is partly supported by DRET/DGA under contract ERE 96-1104/A000/DRET/DS/SR. Antoine Petitet now is with the NEC Research Center in Sankt Augustin, Germany. The authors acknowledge the use of the Intel Paragon XP/S 5 computer, located in the Oak Ridge National Laboratory Center for Computational Sciences, funded by the Department of Energy’s Mathematical, Information, and Computational Sciences Division subprogram of the Office of Computational and Technology Research.

1998 ◽  
pp. 227-234 ◽  
Author(s):  
Frédéric Desprez ◽  
Jack Dongarra ◽  
Antoine Petitet ◽  
Cyril Randriamaro ◽  
Yves Robert
Keyword(s):  
National Science Foundation ◽  
National Laboratory ◽  
Department Of Energy ◽  
National Science Foundation Grant ◽  
Technology Research ◽  
Oak Ridge ◽  
National Science ◽  
Array Redistribution ◽  
Intel Paragon ◽  
Computational Sciences

CROLOY 9V

Alloy Digest ◽  
1984 ◽  
Vol 33 (9) ◽  
Keyword(s):  
Corrosion Resistance ◽  
Fatigue Life ◽  
Ferritic Steel ◽  
Elevated Temperatures ◽  
National Laboratory ◽  
Heat Treating ◽  
Department Of Energy ◽  
Oak Ridge ◽  
Oxidation And Corrosion ◽  
The U.S

Abstract CROLOY 9V is a ferritic steel modified with columbium. It was developed at Oak Ridge National Laboratory under contract from the U.S. Department of Energy (DOE). Compared with Croloy 9M (the 9Cr-1Mo alloy) Croloy 9V provides improved strength, toughness and fatigue life with good oxidation and corrosion resistance at elevated temperatures. The alloy should be of interest to designers of a wide variety of equipment used to produce energy. Impressive test data indicate that Croloy 9V is capable of meeting the requirements of a variety of other applications. This datasheet provides information on composition, physical properties, microstructure, hardness, elasticity, and tensile properties. It also includes information on corrosion resistance as well as forming, heat treating, machining, and joining. Filing Code: SA-402. Producer or source: Babcock & Wilcox Company.

Up Close: Materials Research Science and Engineering Centers—U.S. National Network for Materials Research

MRS Bulletin ◽  
2002 ◽  
Vol 27 (8) ◽  
pp. 637-645
Author(s):  
Clyde L. Briant
Keyword(s):  
Small Groups ◽  
National Science Foundation ◽  
Research Projects ◽  
Science And Engineering ◽  
National Network ◽  
National Science ◽  
Materials Research ◽  
Research And Education ◽  
The U.S ◽  
Limited Period

In 1994, the U.S. National Science Foundation (NSF) established Materials Research Science and Engineering Centers (MRSECs). The goal was to provide support for interdisciplinary materials research and education of the highest quality while addressing fundamental problems in science and engineering that are important to society. The centers are expected to undertake materials research of a scope and complexity that would not be feasible under traditional funding for individual research projects or small groups. Centers are funded for a limited period of time—currently five years—after which they can re-compete against new proposals. In 1994, MRSECs were established at 11 universities throughout the country. Two years later, 13 new centers were established in a second round of funding. Additional competitions were completed in 1998, 2000, and 2002. As of April 2002, there were 29 MRSECs.

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