U.S. Department of Energy

Pacific Northwest National Laboratory

North West Potential Energy Surface Search Engine (NWPEsSE)

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Description:

North West Potential Energy Surface Search Engine (NWPEsSe) is a new powerful artificial bee colony (ABC) algorithm applied to the global optimization of 4 systems of different chemical nature: gas phase Au55, ligated Au82+, graphene oxide and defected rutile-supported Au8, and cluster assemblies. The new ABC algorithm has been coded into the latest version of ABCluster, making it a promising tool for chemists from broad fields (like catalysis, material, or energy chemistry) to rapidly carry out global optimizations of nanosized clusters.

Acknowledgement:

Produced under funding by the U.S. Department of Energy.

Disclaimer:

This material was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor the United States Department of Energy, nor Battelle, nor any of their employees, nor any jurisdiction or organization that has cooperated in the development of these materials, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness or any information, apparatus, product, software, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof, or Battelle Memorial Institute. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. PACIFIC NORTHWEST NATIONAL LABORATORY operated by BATTELLE for the UNITED STATES DEPARTMENT OF ENERGY under Contract DE-AC05-76RL01830

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