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13篇 您的检索式：作者名="Drautz"

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		题名	作者	年代	出处	被引量
	1	Performant implementation of the atomic cluster expansion(PACE)and application to copper and silicon显示文摘The atomic cluster expansion is a general polynomial expansion of the atomic energy in multi-atom basis functions.Here we implement the atomic cluster expansion in the performant C++code PACE that is suitable for use in large-scale atomistic simulations.We briefly review the atomic cluster expansion and give detailed expressions for energies and forces as well as efficient algorithms for their evaluation.We demonstrate that the atomic cluster expansion as implemented in PACE shifts a previously established Pareto front for machine learning interatomic potentials toward faster and more accurate calculations.Moreover,general purpose parameterizations are presented for copper and silicon and evaluated in detail.We show that the Cu and Si potentials significantly improve on the best available potentials for highly accurate large-scale atomistic simulations.	Yury Lysogorskiy Cas van der Oord Anton Bochkarev Sarath Menon Matteo Rinaldi Thomas Hammerschmidt Matous Mrovec Aidan Thompson Gábor Csányi Christoph Ortner Ralf Drautz	2021	npj Computational Materials2021，，1：	3
	2	Sequencing the nucleargenome of the extinct woolly mammoth显示文摘	Miller W Drautz D I Ratan A	2008	Nature2008，456，：	1
	3	TCP phase predictions in Ni-based superalloys: structure maps revisited 显示文摘	SEISER B DRAUTZ R PETTIFOR D G	2011	Acta Mater2011，59，：	1
	4	A DFT study of formation energies of Fe - Zn - Al intermetallics and solutes 显示文摘	Klaver T PC Madsen G K H Drautz R	2012	Intermetallics2012，31，：	1
	5	TCP phase predictions in Ni-based superalloys : Structure maps revisited 显示文摘	Seiser B Drautz R Pettifor D G	2011	Acta Materialia2011，59，2：	1
	6	Polar and brown bear genomes reveal ancient admixture and demographic footprints of past climate change显示文摘	Miller W Schuster SC Welch AJ Ratan A Bedoya-Reina OC Zhao F Kim HL Burhans RC Drautz DI Wittekindt NE Tomsho LP Ibarra-Laclette E Herrera-Estrella L Peacock E Farley S Sage GK Rode K Obbard M Montiel R Bachmann L Ingólfsson(O) Aars J Mailund T Wiig Φ Tal		0，，：	1
	7	Parametrization of the Magnetic Energy at the Atomic Level显示文摘	Drautz R Ftihnle M	2005	Phys Rev B2005，72，212405：	1
	8	Possible routes for synthesis of new boron-rich Fe-B and Fel_xCrxB4 compounds 显示文摘	Bialon A F Hammerschmidt T Drautz R	2011	Applied Physics Letters2011，98，08：	1
	9	Theoretical investigation of the Pt3AI ground state显示文摘	Chauke H R Minisini B Drautz R	2010	Intermetallics2010，18，10：	1
	10	Solubility of carbon in α-iron under volumetric strain and close to the ∑5(310)grain boundary:Comparison of DFT and empirical potential methods显示文摘	Hristova E Janisch R Drautz R etal	2011	Comp Mater Sci2011，，3：	1
	11	Intraspecific Phylogenetic Analysis of Siberian Woolly Mammoths Using Complete Mitochondrial Genomes显示文摘	Gilbert M T P Drautz D L Lesk A M	2008	Proceedings of the National Academy of Sciences of the United States of America2008，105，24：	1
	12	A DFT study of formation energies of Fe-Zn-A1 intermetallics and solutes 显示文摘	KLAVER T P C MADSEN G K H DRAUTZ R	2012	Intermetallics2012，，31：	1
	13	Intraspecific phyloge- netic analysis of Siberian woolly mammoths using complete mitochondrial genomes显示文摘	Gilbert MT Drautz DI Lesk	2008	Proc Natl Acad Sci USA2008，105，45：	1

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