维普期刊资源整合服务平台（V6.5）

197篇 您的检索式：作者名="Ortner"

选中清除导出查看参考文献查看引证文献引用追踪共10页首页上一页第1页下一页末页 /10 跳转

	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	Equivariant analytical mapping of first principles Hamiltonians to accurate and transferable materials models显示文摘We propose a scheme to construct predictive models for Hamiltonian matrices in atomic orbital representation from ab initio data as a function of atomic and bond environments.The scheme goes beyond conventional tight binding descriptions as it represents the ab initio model to full order,rather than in two-centre or three-centre approximations.We achieve this by introducing an extension to the atomic cluster expansion(ACE)descriptor that represents Hamiltonian matrix blocks that transform equivariantly with respect to the full rotation group.The approach produces analytical linear models for the Hamiltonian and overlap matrices.Through an application to aluminium,we demonstrate that it is possible to train models from a handful of structures computed with density functional theory,and apply them to produce accurate predictions for the electronic structure.The model generalises well and is able to predict defects accurately from only bulk training data.	Liwei Zhang Berk Onat Geneviève Dusson Adam McSloy G.Anand Reinhard J.Maurer Christoph Ortner James R.Kermode	2022	npj Computational Materials2022，，1：	2
3	Mucosal flora in inflammatory bowel disease显示文摘	Alexander Swidsinski Axel Ladhoff Annelie Pernthaler Sonja Swidsinski Vera Loening-Baucke Marianne Ortner Jutta Weber Uwe Hoffmann Stefan Schreiber Manfred Dietel Herbert Lochs	2002	Gastroenterology2002，，1：	2
4	Production of IL-12 in gastritis relates to infection with Helicobacter pylofi 显示文摘	Bauditz J Ortner M Bierbaum etal	1999	Clin Exp hnmunol1999，117，2：	1
5	Refractive index of silica glass:influence of fictive temperature显示文摘	Haken U Humbach O Ortner S	2000	J Non-Cryst Solids2000，265，：	1
6	Photodynmaic therapy of nonresectable cholangiocarcinoma显示文摘	Ortner M A Liebetruth J Schreiber S	1998	Gastroenterology1998，114，：	1
7	Photodynamie therapy in cholangiocarcinomas显示文摘	Ortner MA	2004	Best Pratt Res Clin Gastroenterol2004，18，1：	1
8	Photonamic therapy for cholangiocarcinoma显示文摘	Ortner M	2001	Hepatobiliary Pancreat surg2001，8，：	1
9	Multielement ultratrace analysis of molybdenum with high perfor- mance secondary ion mass spectrometry显示文摘	ORTNER H M WILHARTITZ P GRASSERBAUER	1989	Key Engineering Materials1989，，2931：	1
10	Production of IL-12 in gastritis relates to infection with Helicobacter pylori显示文摘	Bauditz J Ortner M Bierbaum M	1999	Clin Exp Immunol1999，117，2：	1
11	Photodynamic therapy of nonresectable cholangiocarcinoma 显示文摘	Ortner MA Liebetruth J Schreiber S	1998	Gastroenterology1998，114，3：	1
12	Mechanisms of the hydrogen reduction of molybdenum oxides显示文摘	Schulmeyer W V Ortner H M	2002	International Journal of Refractory Metals & Hard Materials2002，20，：	1
13	Photodynamic therapy of nonresectable cholangiocarcinoma 显示文摘	Ortner MA Liebetruth J Schreiber S	1998	Gastroenter- ology1998，114，3：	1
14	Repeated simulation-based training for performing general anesthesia for emergency cesarean delivery:long-term retention and recurring mistakes显示文摘	Ortner C M RichebéP Bollag L A	2014	International Journal of Obstetric Anesthesia2014，23，4：	1
15	Photodynamic therapy of nonresectable cholangiocarcinoma显示文摘	Ortner MA Liebetruth J Schreiber S	1998	Gastroenterology1998，114，：	1
16	Successful photodynamic therapy for nonresectable cholangiocarcinoma: a randomized prospective study 显示文摘	Ortner ME Caca K Berr F	2003	Gastroenterology2003，125，5：	1
17	Mechanisms of the hydrogen reduction of molybdenum oxides 显示文摘	SCHULMEYER WV ORTNER HM	2002	International Journal of Refractory Metals and Hard Materials2002，20，：	1
18	Building outline extraction from digital elevation models using marked point processes 显示文摘	ORTNER M DESCOMBES X ZERUBIA J	2007	International Journal of Computer Vision2007，72，2：	1
19	Effect of Transversus Abdominis Plane Block With and Without Clonidine on Post–Cesarean Delivery Wound Hyperalgesia and Pain显示文摘	Laurent Bollag Philippe Richebe Monica Siaulys Clemens M. Ortner Michael Gofeld Ruth Landau	2012	Regional Anesthesia and Pain Medicine2012，，5：	1
20	Successful photodynamic therapy for nonresectable cholangiocarcinoma: a randomized p rospective study显示文摘	Ortner ME Caca K Berr F	2003	Gastroenterology2003，125，5：	1

返回顶部每页显示：

共10页首页上一页第1页下一页末页 /10 跳转

互联网出版许可证新出网证(渝)字10号全国400电话 - 免长途话费

用户提示