{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,6,15]],"date-time":"2025-06-15T04:01:32Z","timestamp":1749960092035,"version":"3.41.0"},"publisher-location":"Cham","reference-count":49,"publisher":"Springer Nature Switzerland","isbn-type":[{"type":"print","value":"9783031737152"},{"type":"electronic","value":"9783031737169"}],"license":[{"start":{"date-parts":[[2024,12,14]],"date-time":"2024-12-14T00:00:00Z","timestamp":1734134400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2024,12,14]],"date-time":"2024-12-14T00:00:00Z","timestamp":1734134400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2025]]},"DOI":"10.1007\/978-3-031-73716-9_6","type":"book-chapter","created":{"date-parts":[[2024,12,13]],"date-time":"2024-12-13T06:17:30Z","timestamp":1734070650000},"page":"79-101","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Introducing SYCL to\u00a0Accelerate a\u00a0Fock Operator Calculation Library of\u00a0the\u00a0BigDFT Electronic Structure Code"],"prefix":"10.1007","author":[{"given":"Christoph","family":"Bauinger","sequence":"first","affiliation":[]},{"given":"Luigi","family":"Genovese","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2024,12,14]]},"reference":[{"key":"6_CR1","doi-asserted-by":"publisher","first-page":"B864","DOI":"10.1103\/PhysRev.136.B864","volume":"136","author":"P Hohenberg","year":"1964","unstructured":"Hohenberg, P., Kohn, W.: Inhomogeneous electron gas. Phys. Rev. 136, B864\u2013B871 (1964). https:\/\/doi.org\/10.1103\/PhysRev.136.B864","journal-title":"Phys. Rev."},{"key":"6_CR2","unstructured":"Lejaeghere, K.: Reproducibility in density functional theory calculations of solids. Science 351(6280) (2016). http:\/\/science.sciencemag.org\/content\/351\/6280\/aad3000"},{"key":"6_CR3","doi-asserted-by":"publisher","first-page":"A1133","DOI":"10.1103\/PhysRev.140.A1133","volume":"140","author":"W Kohn","year":"1965","unstructured":"Kohn, W., Sham, L.J.: Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, A1133\u2013A1138 (1965). https:\/\/doi.org\/10.1103\/PhysRev.140.A1133","journal-title":"Phys. Rev."},{"key":"6_CR4","doi-asserted-by":"crossref","unstructured":"Ratcliff, L.E., Mohr, S., Huhs, G., Deutsch, T., Masella, M., Genovese, L.: Challenges in large scale quantum mechanical calculations. WIREs Comput. Mol. Sci. 7(1), e1290 (2017). https:\/\/wires.onlinelibrary.wiley.com\/doi\/abs\/10.1002\/wcms.1290","DOI":"10.1002\/wcms.1290"},{"key":"6_CR5","doi-asserted-by":"crossref","unstructured":"Perdew, J.P., Schmidt, K.: Jacob\u2019s ladder of density functional approximations for the exchange-correlation energy. In: AIP Conference Proceedings, pp. 1\u201320 (2001)","DOI":"10.1063\/1.1390175"},{"key":"6_CR6","doi-asserted-by":"crossref","unstructured":"Zhang, I.Y., Xu, X.: On the top rung of Jacob\u2019s ladder of density functional theory: toward resolving the dilemma of SIE and NCE. WIREs Comput. Mol. Sci. 11(1), e1490 (2021). https:\/\/wires.onlinelibrary.wiley.com\/doi\/abs\/10.1002\/wcms.1490","DOI":"10.1002\/wcms.1490"},{"key":"6_CR7","doi-asserted-by":"publisher","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","volume":"77","author":"JP Perdew","year":"1996","unstructured":"Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865\u20133868 (1996). https:\/\/doi.org\/10.1103\/PhysRevLett.77.3865","journal-title":"Phys. Rev. Lett."},{"issue":"7","key":"6_CR8","doi-asserted-by":"publisher","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"AD Becke","year":"1993","unstructured":"Becke, A.D.: Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 98(7), 5648\u20135652 (1993)","journal-title":"J. Chem. Phys."},{"issue":"2","key":"6_CR9","doi-asserted-by":"publisher","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"C Lee","year":"1988","unstructured":"Lee, C., Yang, W., Parr, R.G.: Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 37(2), 785 (1988)","journal-title":"Phys. Rev. B"},{"issue":"13","key":"6_CR10","doi-asserted-by":"publisher","first-page":"6158","DOI":"10.1063\/1.478522","volume":"110","author":"C Adamo","year":"1999","unstructured":"Adamo, C., Barone, V.: Toward reliable density functional methods without adjustable parameters: the PBE0 model. J. Chem. Phys. 110(13), 6158\u20136170 (1999)","journal-title":"J. Chem. Phys."},{"key":"6_CR11","doi-asserted-by":"crossref","unstructured":"Heyd, J., Scuseria, G.E., Ernzerhof, M.: Erratum: \u201chybrid functionals based on a screened coulomb potential\u201d [j. chem. phys. 118, 8207 (2003)]. J. Chem. Phys. 124(21), 219906 (2006)","DOI":"10.1063\/1.2204597"},{"issue":"19","key":"6_CR12","doi-asserted-by":"publisher","DOI":"10.1063\/5.0004792","volume":"152","author":"LE Ratcliff","year":"2020","unstructured":"Ratcliff, L.E., et al.: Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations. J. Chem. Phys. 152(19), 194110 (2020). https:\/\/doi.org\/10.1063\/5.0004792","journal-title":"J. Chem. Phys."},{"issue":"3","key":"6_CR13","doi-asserted-by":"publisher","DOI":"10.1063\/1.3166140","volume":"131","author":"L Genovese","year":"2009","unstructured":"Genovese, L., Ospici, M., Deutsch, T., M\u00e9haut, J.-F., Neelov, A., Goedecker, S.: Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures. J. Chem. Phys. 131(3), 034103 (2009). https:\/\/doi.org\/10.1063\/1.3166140","journal-title":"J. Chem. Phys."},{"issue":"9","key":"6_CR14","doi-asserted-by":"publisher","DOI":"10.1088\/1361-648X\/aaa8c9","volume":"30","author":"LE Ratcliff","year":"2018","unstructured":"Ratcliff, L.E., Degomme, A., Flores-Livas, J.A., Goedecker, S., Genovese, L.: Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers. J. Phys. Condensed Matter 30(9), 095901 (2018). https:\/\/doi.org\/10.1088\/1361-648X\/aaa8c9","journal-title":"J. Phys. Condensed Matter"},{"key":"6_CR15","unstructured":"OpenMP: OpenMP Compilers (2023). https:\/\/www.openmp.org\/resources\/openmp-compilers-tools\/"},{"key":"6_CR16","unstructured":"OpenACC-standard.org. OpenACC (2023). https:\/\/www.openacc.org"},{"key":"6_CR17","unstructured":"Khronos Group. OpenCL (2023). https:\/\/www.khronos.org\/opencl\/"},{"key":"6_CR18","unstructured":"Khronos Group. SYCL (2023). https:\/\/www.khronos.org\/sycl\/"},{"key":"6_CR19","unstructured":"Codeplay Software Ltd.: Codeplay ComputeCpp (2023). https:\/\/developer.codeplay.com\/"},{"key":"6_CR20","unstructured":"Intel Corporation: Intel oneAPI DPC++ (2023). https:\/\/www.intel.com\/content\/www\/us\/en\/developer\/tools\/oneapi\/data-parallel-c-plus-plus.html"},{"key":"6_CR21","doi-asserted-by":"publisher","unstructured":"Alpay, A., Soproni, B., W\u00fcnsche, H., Heuveline, V.: Exploring the possibility of a hipSYCL-based implementation of oneAPI. In: International Workshop on OpenCL, ser. IWOCL 2022. Association for Computing Machinery, New York (2022). https:\/\/doi.org\/10.1145\/3529538.3530005","DOI":"10.1145\/3529538.3530005"},{"key":"6_CR22","unstructured":"Alpay, A.: OpenSYCL Github (2023). https:\/\/github.com\/OpenSYCL\/OpenSYCL"},{"issue":"7","key":"6_CR23","doi-asserted-by":"publisher","DOI":"10.1063\/1.2335442","volume":"125","author":"L Genovese","year":"2006","unstructured":"Genovese, L., Deutsch, T., Neelov, A., Goedecker, S., Beylkin, G.: Efficient solution of Poisson\u2019s equation with free boundary conditions. J. Chem. Phys. 125(7), 074105 (2006)","journal-title":"J. Chem. Phys."},{"key":"6_CR24","doi-asserted-by":"crossref","unstructured":"Cerioni, A., Genovese, L., Mirone, A., Sole, V.A.: Efficient and accurate solver of the three-dimensional screened and unscreened Poisson\u2019s equation with generic boundary conditions. J. Chem. Phys. 137(13) (2012). http:\/\/scitation.aip.org\/content\/aip\/journal\/jcp\/137\/13\/10.1063\/1.4755349","DOI":"10.1063\/1.4755349"},{"key":"6_CR25","doi-asserted-by":"crossref","unstructured":"Dugan, N., Genovese, L., Goedecker, S.: A customized 3D GPU Poisson solver for free boundary conditions. Comput. Phys. Commun. 184(8), 1815\u20131820 (2013). https:\/\/www.sciencedirect.com\/science\/article\/pii\/S0010465513000817","DOI":"10.1016\/j.cpc.2013.02.024"},{"issue":"9","key":"6_CR26","doi-asserted-by":"publisher","DOI":"10.1088\/1361-648X\/ac3cf1","volume":"34","author":"LE Ratcliff","year":"2021","unstructured":"Ratcliff, L.E., Genovese, L., Park, H., Littlewood, P.B., Lopez-Bezanilla, A.: Exploring metastable states in UO2 using hybrid functionals and dynamical mean field theory. J. Phys. Condensed Matter 34(9), 094003 (2021). https:\/\/doi.org\/10.1088\/1361-648X\/ac3cf1","journal-title":"J. Phys. Condensed Matter"},{"issue":"6","key":"6_CR27","doi-asserted-by":"publisher","first-page":"427","DOI":"10.1002\/jcc.23487","volume":"35","author":"P Garc\u00eda-Risue\u00f1o","year":"2014","unstructured":"Garc\u00eda-Risue\u00f1o, P., et al.: A survey of the parallel performance and accuracy of Poisson solvers for electronic structure calculations. J. Comput. Chem. 35(6), 427\u2013444 (2014)","journal-title":"J. Comput. Chem."},{"key":"6_CR28","unstructured":"NVIDIA Corporation: CUDA toolkit (2023). https:\/\/developer.nvidia.com\/cuda-toolkit"},{"key":"6_CR29","unstructured":"NVIDIA Corporation: cuFFT (2023). https:\/\/docs.nvidia.com\/cuda\/cufft\/index.html"},{"key":"6_CR30","unstructured":"Advanced Micro Devices, Inc.: AMD Instinct GPUs (2023). https:\/\/www.amd.com\/en\/graphics\/instinct-server-accelerators"},{"key":"6_CR31","unstructured":"Intel Corporation: Intel Max Series GPUs (2023). https:\/\/www.intel.com\/content\/www\/us\/en\/products\/details\/discrete-gpus\/data-center-gpu\/max-series.html"},{"key":"6_CR32","unstructured":"Oak Ridge National Laboratory: Frontier Supercomputer (2023). https:\/\/www.olcf.ornl.gov\/frontier\/"},{"key":"6_CR33","unstructured":"Argonne Leadership Computing Facility: Aurora Supercomputer (2023). https:\/\/www.alcf.anl.gov\/aurora"},{"key":"6_CR34","unstructured":"Intel Corporation: DPC++ compatibility tool (2023). https:\/\/www.intel.com\/content\/www\/us\/en\/developer\/tools\/oneapi\/dpc-compatibility-tool.html"},{"key":"6_CR35","unstructured":"Carsten Uphoff: double-batched FFT library (2023). https:\/\/github.com\/intel\/double-batched-fft-library"},{"key":"6_CR36","unstructured":"Intel Corporation: Intel oneAPI Math Kernel Library (2023). https:\/\/www.intel.com\/content\/www\/us\/en\/docs\/oneapi\/programming-guide\/2023-2\/intel-oneapi-math-kernel-library-onemkl.html"},{"key":"6_CR37","unstructured":"Intel Corporation: Intel oneAPI (2023). https:\/\/www.intel.com\/content\/www\/us\/en\/developer\/tools\/oneapi\/overview.html"},{"key":"6_CR38","unstructured":"Luigi Genovese: BigDFT 1.9.4 (2023). https:\/\/gitlab.com\/l_sim\/bigdft-suite\/-\/tree\/7a01d4de79bdd834243e707954d5c4bfa1f61362"},{"key":"6_CR39","unstructured":"Intel Corporation: Intel Xe GPU Architecture (2023). https:\/\/www.intel.com\/content\/www\/us\/en\/docs\/oneapi\/optimization-guide-gpu\/2023-2\/intel-xe-gpu-architecture.html"},{"key":"6_CR40","unstructured":"Intel Corporation: Intel Xeon Platinum 8480+ Processor (2023). https:\/\/www.intel.com\/content\/www\/us\/en\/products\/sku\/231746\/intel-xeon-platinum-8480-processor-105m-cache-2-00-ghz\/specifications.html"},{"key":"6_CR41","unstructured":"Intel Corporation: Intel Xeon Platinum 8360Y Processor (2023). https:\/\/www.intel.com\/content\/www\/us\/en\/products\/sku\/212459\/intel-xeon-platinum-8360y-processor-54m-cache-2-40-ghz\/specifications.html"},{"key":"6_CR42","unstructured":"NVIDIA Corporation: NVIDIA A100 40 GB (2023). https:\/\/www.nvidia.com\/de-de\/data-center\/a100\/"},{"key":"6_CR43","unstructured":"Nvidia Corporation: Nvidia NVLink (2023). https:\/\/www.nvidia.com\/en-us\/design-visualization\/nvlink-bridges\/"},{"key":"6_CR44","unstructured":"NVIDIA Corporation: NVIDIA Multi-Process Service (2023). https:\/\/docs.nvidia.com\/deploy\/mps\/index.html"},{"key":"6_CR45","unstructured":"Intel Corporation: Intel oneAPI Compiler (2023). https:\/\/www.intel.com\/content\/www\/us\/en\/developer\/articles\/technical\/getting-to-know-llvm-based-oneapi-compilers.html"},{"key":"6_CR46","unstructured":"NVIDIA Corporation: NVIDIA CUDA Compiler Driver NVCC (2023). https:\/\/docs.nvidia.com\/cuda\/cuda-compiler-driver-nvcc\/index.html"},{"key":"6_CR47","unstructured":"Intel Corporation: Intel MPI (2023). https:\/\/www.intel.com\/content\/www\/us\/en\/developer\/tools\/oneapi\/mpi-library.html"},{"key":"6_CR48","unstructured":"Intel Corporation: PTI-GPU repository (2024). https:\/\/github.com\/intel\/pti-gpu"},{"key":"6_CR49","unstructured":"Intel Corporation: Intel APS (2023). https:\/\/www.intel.com\/content\/www\/us\/en\/docs\/vtune-profiler\/get-started-application-snapshot\/2024-0\/overview.html"}],"container-title":["Lecture Notes in Computer Science","High Performance Computing. ISC High Performance 2024 International Workshops"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/978-3-031-73716-9_6","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,6,14]],"date-time":"2025-06-14T05:19:38Z","timestamp":1749878378000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/978-3-031-73716-9_6"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,12,14]]},"ISBN":["9783031737152","9783031737169"],"references-count":49,"URL":"https:\/\/doi.org\/10.1007\/978-3-031-73716-9_6","relation":{},"ISSN":["0302-9743","1611-3349"],"issn-type":[{"type":"print","value":"0302-9743"},{"type":"electronic","value":"1611-3349"}],"subject":[],"published":{"date-parts":[[2024,12,14]]},"assertion":[{"value":"14 December 2024","order":1,"name":"first_online","label":"First Online","group":{"name":"ChapterHistory","label":"Chapter History"}},{"value":"Performance varies by use, configuration and other factors. Learn more on the Performance Index site.Performance results are based on testing as of dates shown and may not reflect all publicly available updates. No product or component can be absolutely secure.Your costs and results may vary.Intel technologies may require enabled hardware, software or service activation.\u00a9Intel Corporation. Intel, the Intel logo, and other Intel marks are trademarks of Intel Corporation or its subsidiaries. Other names and brands may be claimed as the property of others.","order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Disclosure of Interests"}},{"value":"ISC High Performance","order":1,"name":"conference_acronym","label":"Conference Acronym","group":{"name":"ConferenceInfo","label":"Conference Information"}},{"value":"International Conference on High Performance Computing","order":2,"name":"conference_name","label":"Conference Name","group":{"name":"ConferenceInfo","label":"Conference Information"}},{"value":"Hamburg","order":3,"name":"conference_city","label":"Conference City","group":{"name":"ConferenceInfo","label":"Conference Information"}},{"value":"Germany","order":4,"name":"conference_country","label":"Conference Country","group":{"name":"ConferenceInfo","label":"Conference Information"}},{"value":"2023","order":5,"name":"conference_year","label":"Conference Year","group":{"name":"ConferenceInfo","label":"Conference Information"}},{"value":"12 May 2023","order":7,"name":"conference_start_date","label":"Conference Start Date","group":{"name":"ConferenceInfo","label":"Conference Information"}},{"value":"16 June 2023","order":8,"name":"conference_end_date","label":"Conference End Date","group":{"name":"ConferenceInfo","label":"Conference Information"}},{"value":"supercomputing2023a","order":10,"name":"conference_id","label":"Conference ID","group":{"name":"ConferenceInfo","label":"Conference Information"}}]}}