{"678316":{"#nid":"678316","#data":{"type":"news","title":"New HPC Algorithm Energizes Faster, Scalable Simulations of Chemical Systems","body":[{"value":"\u003Cp\u003EA first-of-its-kind algorithm developed at Georgia Tech is helping scientists study interactions between electrons. This innovation in modeling technology can lead to discoveries in physics, chemistry, materials science, and other fields.\u003C\/p\u003E\u003Cp\u003EThe new algorithm is faster than existing methods while remaining highly accurate. The solver surpasses the limits of current models by demonstrating scalability across chemical system sizes ranging from large to small.\u0026nbsp;\u003C\/p\u003E\u003Cp\u003EComputer scientists and engineers benefit from the algorithm\u2019s ability to balance processor loads. This work allows researchers to tackle larger, more complex problems without the prohibitive costs associated with previous methods.\u003C\/p\u003E\u003Cp\u003EIts ability to solve block linear systems drives the algorithm\u2019s ingenuity. According to the researchers, their approach is the first known use of a block linear system solver to calculate electronic correlation energy.\u003C\/p\u003E\u003Cp\u003EThe Georgia Tech team won\u2019t need to travel far to share their findings with the broader high-performance computing community. They will present their work in Atlanta at the 2024 International Conference for High Performance Computing, Networking, Storage and Analysis (\u003Ca href=\u0022https:\/\/sc24.supercomputing.org\/\u0022\u003ESC24\u003C\/a\u003E).\u003C\/p\u003E\u003Cp\u003E[\u003Ca href=\u0022https:\/\/sites.gatech.edu\/research\/sc-2024\/\u0022\u003EMICROSITE: Georgia Tech at SC24\u003C\/a\u003E]\u0026nbsp;\u003C\/p\u003E\u003Cp\u003E\u201cThe combination of solving large problems with high accuracy can enable density functional theory simulation to tackle new problems in science and engineering,\u201d said\u0026nbsp;\u003Ca href=\u0022https:\/\/faculty.cc.gatech.edu\/~echow\/\u0022\u003EEdmond Chow\u003C\/a\u003E, professor and associate chair of Georgia Tech\u2019s School of Computational Science and Engineering (CSE).\u003C\/p\u003E\u003Cp\u003EDensity functional theory (DFT) is a modeling method for studying electronic structure in many-body systems, such as atoms and molecules.\u0026nbsp;\u003C\/p\u003E\u003Cp\u003EAn important concept DFT models is electronic correlation, the interaction between electrons in a quantum system. Electron correlation energy is the measure of how much the movement of one electron is influenced by presence of all other electrons.\u003C\/p\u003E\u003Cp\u003ERandom phase approximation (RPA) is used to calculate electron correlation energy. While RPA is very accurate, it becomes computationally more expensive as the size of the system being calculated increases.\u003C\/p\u003E\u003Cp\u003EGeorgia Tech\u2019s algorithm enhances electronic correlation energy computations within the RPA framework. The approach circumvents inefficiencies and achieves faster solution times, even for small-scale chemical systems.\u003C\/p\u003E\u003Cp\u003EThe group integrated the algorithm into existing work on\u0026nbsp;\u003Ca href=\u0022https:\/\/www.phanishgroup.com\/software.html\u0022\u003ESPARC\u003C\/a\u003E, a real-space electronic structure software package for accurate, efficient, and scalable solutions of DFT equations. School of Civil and Environmental Engineering Professor\u0026nbsp;\u003Ca href=\u0022https:\/\/ce.gatech.edu\/directory\/person\/phanish-suryanarayana\u0022\u003EPhanish Suryanarayana\u003C\/a\u003E is SPARC\u2019s lead researcher.\u003C\/p\u003E\u003Cp\u003EThe group tested the algorithm on small chemical systems of silicon crystals numbering as few as eight atoms. The method achieved faster calculation times and scaled to larger system sizes than direct approaches.\u003C\/p\u003E\u003Cp\u003E\u201cThis algorithm will enable SPARC to perform electronic structure calculations for realistic systems with a level of accuracy that is the gold standard in chemical and materials science research,\u201d said Suryanarayana.\u003C\/p\u003E\u003Cp\u003ERPA is expensive because it relies on quartic scaling. When the size of a chemical system is doubled, the computational cost increases by a factor of 16.\u0026nbsp;\u003C\/p\u003E\u003Cp\u003EInstead, Georgia Tech\u2019s algorithm scales cubically by solving block linear systems. This capability makes it feasible to solve larger problems at less expense.\u0026nbsp;\u003C\/p\u003E\u003Cp\u003ESolving block linear systems presents a challenging trade-off in solving different block sizes. While\u0026nbsp;larger blocks help reduce the number of steps of the solver, using them demands higher computational cost per step on computer processors.\u0026nbsp;\u003C\/p\u003E\u003Cp\u003ETech\u2019s solution is a dynamic block size selection solver. The solver allows each processor to independently select block sizes to calculate. This solution further assists in scaling, and improves processor load balancing and parallel efficiency.\u003C\/p\u003E\u003Cp\u003E\u201cThe new algorithm has many forms of parallelism, making it suitable for immense numbers of processors,\u201d Chow said. \u201cThe algorithm works in a real-space, finite-difference DFT code. Such a code can scale efficiently on the largest supercomputers.\u201d\u003C\/p\u003E\u003Cp\u003EGeorgia Tech alumni \u003Cstrong\u003EShikhar Shah\u003C\/strong\u003E (Ph.D. CSE 2024),\u0026nbsp;\u003Ca href=\u0022https:\/\/huanghua1994.github.io\/\u0022\u003EHua Huang\u003C\/a\u003E (Ph.D. CSE 2024), and Ph.D. student\u0026nbsp;\u003Ca href=\u0022https:\/\/www.linkedin.com\/in\/boqin\/\u0022\u003EBoqin Zhang\u003C\/a\u003E led the algorithm\u2019s development. The project was the culmination of work for Shah and Huang, who completed their degrees this summer.\u0026nbsp;\u003Ca href=\u0022https:\/\/people.llnl.gov\/pask1\u0022\u003EJohn E. Pask\u003C\/a\u003E, a physicist at Lawrence Livermore National Laboratory, joined the Tech researchers on the work.\u003C\/p\u003E\u003Cp\u003EShah, Huang, Zhang, Suryanarayana, and Chow are among more than 50 students, faculty, research scientists, and alumni affiliated with Georgia Tech who are scheduled to give more than 30 presentations at SC24. The experts will present their research through papers, posters, panels, and workshops.\u0026nbsp;\u003C\/p\u003E\u003Cp\u003ESC24 takes place Nov. 17-22 at the Georgia World Congress Center in Atlanta.\u0026nbsp;\u003C\/p\u003E\u003Cp\u003E\u201cThe project\u2019s success came from combining expertise from people with diverse backgrounds ranging from numerical methods to chemistry and materials science to high-performance computing,\u201d Chow said.\u003C\/p\u003E\u003Cp\u003E\u201cWe could not have achieved this as individual teams working alone.\u201d\u003C\/p\u003E","summary":"","format":"limited_html"}],"field_subtitle":"","field_summary":[{"value":"\u003Cp\u003EA first-of-its-kind algorithm developed at Georgia Tech is helping scientists study interactions between electrons. This innovation in modeling technology can lead to discoveries in physics, chemistry, materials science, and other fields.\u003C\/p\u003E\u003Cp\u003EThe new algorithm is faster than existing methods while remaining highly accurate. The solver surpasses the limits of current models by demonstrating scalability across chemical system sizes ranging from large to small.\u0026nbsp;\u003C\/p\u003E\u003Cp\u003EComputer scientists and engineers benefit from the algorithm\u2019s ability to balance processor loads. This work allows researchers to tackle larger, more complex problems without the prohibitive costs associated with previous methods.\u003C\/p\u003E\u003Cp\u003EIts ability to solve block linear systems drives the algorithm\u2019s ingenuity. According to the researchers, their approach is the first known use of a block linear system solver to calculate electronic correlation energy.\u003C\/p\u003E\u003Cp\u003EThe Georgia Tech team won\u2019t need to travel far to share their findings with the broader high-performance computing community. They will present their work in Atlanta at the 2024 International Conference for High Performance Computing, Networking, Storage and Analysis (\u003Ca href=\u0022https:\/\/sc24.supercomputing.org\/\u0022\u003ESC24\u003C\/a\u003E).\u003C\/p\u003E","format":"limited_html"}],"field_summary_sentence":[{"value":"A first-of-its-kind algorithm developed at Georgia Tech is helping scientists study interactions between electrons, unlocking discoveries in physics, chemistry, materials science, and other fields."}],"uid":"36319","created_gmt":"2024-11-11 15:01:19","changed_gmt":"2024-11-15 14:46:18","author":"Bryant Wine","boilerplate_text":"","field_publication":"","field_article_url":"","location":"Atlanta, GA","dateline":{"date":"2024-11-11T00:00:00-05:00","iso_date":"2024-11-11T00:00:00-05:00","tz":"America\/New_York"},"extras":[],"hg_media":{"675565":{"id":"675565","type":"image","title":"SC24.jpg","body":null,"created":"1731337286","gmt_created":"2024-11-11 15:01:26","changed":"1731337286","gmt_changed":"2024-11-11 15:01:26","alt":"CSE SC24","file":{"fid":"259204","name":"SC24.jpg","image_path":"\/sites\/default\/files\/2024\/11\/11\/SC24.jpg","image_full_path":"http:\/\/hg.gatech.edu\/\/sites\/default\/files\/2024\/11\/11\/SC24.jpg","mime":"image\/jpeg","size":242125,"path_740":"http:\/\/hg.gatech.edu\/sites\/default\/files\/styles\/740xx_scale\/public\/2024\/11\/11\/SC24.jpg?itok=Vfkaqyk9"}},"675566":{"id":"675566","type":"image","title":"EC and PS copy.png","body":null,"created":"1731337319","gmt_created":"2024-11-11 15:01:59","changed":"1731337319","gmt_changed":"2024-11-11 15:01:59","alt":"CSE Edmond Chow","file":{"fid":"259205","name":"EC and PS copy.png","image_path":"\/sites\/default\/files\/2024\/11\/11\/EC%20and%20PS%20copy.png","image_full_path":"http:\/\/hg.gatech.edu\/\/sites\/default\/files\/2024\/11\/11\/EC%20and%20PS%20copy.png","mime":"image\/png","size":176031,"path_740":"http:\/\/hg.gatech.edu\/sites\/default\/files\/styles\/740xx_scale\/public\/2024\/11\/11\/EC%20and%20PS%20copy.png?itok=B2dHffrd"}},"675567":{"id":"675567","type":"image","title":"SC24 Logo.png","body":null,"created":"1731337349","gmt_created":"2024-11-11 15:02:29","changed":"1731337349","gmt_changed":"2024-11-11 15:02:29","alt":"SC24","file":{"fid":"259206","name":"SC24 Logo.png","image_path":"\/sites\/default\/files\/2024\/11\/11\/SC24%20Logo.png","image_full_path":"http:\/\/hg.gatech.edu\/\/sites\/default\/files\/2024\/11\/11\/SC24%20Logo.png","mime":"image\/png","size":58594,"path_740":"http:\/\/hg.gatech.edu\/sites\/default\/files\/styles\/740xx_scale\/public\/2024\/11\/11\/SC24%20Logo.png?itok=8qK-umCh"}}},"media_ids":["675565","675566","675567"],"groups":[{"id":"47223","name":"College of Computing"},{"id":"1188","name":"Research Horizons"},{"id":"50877","name":"School of Computational Science and Engineering"}],"categories":[{"id":"141","name":"Chemistry and Chemical Engineering"},{"id":"153","name":"Computer Science\/Information Technology and Security"},{"id":"135","name":"Research"},{"id":"134","name":"Student and Faculty"}],"keywords":[{"id":"10199","name":"Daily Digest"},{"id":"9153","name":"Research Horizons"},{"id":"187915","name":"go-researchnews"},{"id":"166983","name":"School of Computational Science and Engineering"},{"id":"167864","name":"School of Civil and Environmental Engineering"},{"id":"654","name":"College of Computing"},{"id":"594","name":"college of engineering"}],"core_research_areas":[{"id":"39431","name":"Data Engineering and Science"},{"id":"193652","name":"Matter and Systems"},{"id":"39541","name":"Systems"}],"news_room_topics":[],"event_categories":[],"invited_audience":[],"affiliations":[],"classification":[],"areas_of_expertise":[],"news_and_recent_appearances":[],"phone":[],"contact":[{"value":"\u003Cp\u003EBryant Wine, Communications Officer\u003Cbr\u003E\u003Ca href=\u0022mailto:bryant.wine@cc.gatech.edu\u0022\u003Ebryant.wine@cc.gatech.edu\u003C\/a\u003E\u003C\/p\u003E","format":"limited_html"}],"email":[],"slides":[],"orientation":[],"userdata":""}}}