A 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.

The 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. 

Computer scientists and engineers benefit from the algorithm’s ability to balance processor loads. This work allows researchers to tackle larger, more complex problems without the prohibitive costs associated with previous methods.

Its ability to solve block linear systems drives the algorithm’s ingenuity. According to the researchers, their approach is the first known use of a block linear system solver to calculate electronic correlation energy.

The Georgia Tech team won’t 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 (SC24).

[MICROSITE: Georgia Tech at SC24] 

“The combination of solving large problems with high accuracy can enable density functional theory simulation to tackle new problems in science and engineering,” said Edmond Chow, professor and associate chair of Georgia Tech’s School of Computational Science and Engineering (CSE).

Density functional theory (DFT) is a modeling method for studying electronic structure in many-body systems, such as atoms and molecules. 

An 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.

Random 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.

Georgia Tech’s 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.

The group integrated the algorithm into existing work on SPARC, a real-space electronic structure software package for accurate, efficient, and scalable solutions of DFT equations. School of Civil and Environmental Engineering Professor Phanish Suryanarayana is SPARC’s lead researcher.

The 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.

“This 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,” said Suryanarayana.

RPA 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. 

Instead, Georgia Tech’s algorithm scales cubically by solving block linear systems. This capability makes it feasible to solve larger problems at less expense. 

Solving block linear systems presents a challenging trade-off in solving different block sizes. While larger blocks help reduce the number of steps of the solver, using them demands higher computational cost per step on computer processors. 

Tech’s 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.

“The new algorithm has many forms of parallelism, making it suitable for immense numbers of processors,” Chow said. “The algorithm works in a real-space, finite-difference DFT code. Such a code can scale efficiently on the largest supercomputers.”

Georgia Tech alumni Shikhar Shah (Ph.D. CSE 2024), Hua Huang (Ph.D. CSE 2024), and Ph.D. student Boqin Zhang led the algorithm’s development. The project was the culmination of work for Shah and Huang, who completed their degrees this summer. John E. Pask, a physicist at Lawrence Livermore National Laboratory, joined the Tech researchers on the work.

Shah, 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. 

SC24 takes place Nov. 17-22 at the Georgia World Congress Center in Atlanta. 

“The project’s success came from combining expertise from people with diverse backgrounds ranging from numerical methods to chemistry and materials science to high-performance computing,” Chow said.

“We could not have achieved this as individual teams working alone.”

The National Science Foundation (NSF) awarded a syndicate of eight Southeast universities — with Georgia Tech as the lead — a $15 million grant to support the development of a regional innovation ecosystem that addresses underrepresentation and increases entrepreneurship and technology-oriented workforce development. 

The NSF Innovation Corps (I-Corps) Southeast Hub is a five-year project based on the I-Corps model, which assists academics in moving their research from the lab to the market. 

Led by Georgia Tech’s Office of Commercialization and Enterprise Innovation Institute, the NSF I-Corps Southeast Hub encompasses four states — Georgia, Florida, South Carolina, and Alabama. 

Its member schools include:

• Clemson University 
• Morehouse College 
• University of Alabama 
• University of Central Florida 
• University of Florida 
• University of Miami 
• University of South Florida 

In January 2025, when the NSF I-Corps Southeast Hub officially launches, the consortium of schools will expand to include the University of Puerto Rico. Additionally, through Morehouse College’s activation, Spelman College and the Morehouse School of Medicine will also participate in supporting the project. 

With a combined economic output of more than $3.2 trillion, the NSF I-Corps Southeast Hub region represents more than 11% of the entire U.S. economy. As a region, those states and Puerto Rico have a larger economic output than France, Italy, or Canada. 

“This is a great opportunity for us to engage in regional collaboration to drive innovation across the Southeast to strengthen our regional economy and that of Puerto Rico,” said the Enterprise Innovation Institute’s Nakia Melecio, director of the NSF I-Corps Southeast Hub. As director, Melecio will oversee strategic management, data collection, and overall operations​. 

Additionally, Melecio serves as a national faculty instructor for the NSF I-Corps program. 

“This also allows us to collectively tackle some of the common challenges all four of our states face, especially when it comes to being intentionally inclusive in reaching out to communities that historically haven’t always been invited to participate,” he said. 

That means bringing solutions to market that not only solve problems but are intentional about including researchers from Black and Hispanic-serving institutions, Melecio said. 

Keith McGreggor, director of Georgia Tech’s VentureLab, is the faculty lead charged with designing the curriculum and instruction for the NSF I-Corps Southeast Hub’s partners. 

McGreggor has extensive I-Corps experience. In 2012, Georgia Tech was among the first institutions in the country selected to teach the I-Corps curriculum, which aims to further research commercialization. McGreggor served as the lead instructor for I-Corps-related efforts and led training efforts across the Southeast, as well as for teams in Puerto Rico, Mexico, and the Republic of Ireland. 

Raghupathy “Siva” Sivakumar, Georgia Tech’s vice president of Commercialization and chief commercialization officer, is the project’s principal investigator. 

The NSF I-Corps Southeast Hub is one of three announced by the NSF. The others are in the Northwest and New England regions, led by the University of California, Berkeley, and the Massachusetts Institute of Technology, respectively. The three I-Corps Hubs are part of the NSF’s planned expansion of its National Innovation Network, which now includes 128 colleges and universities across 48 states. 

As designed, the NSF I-Corps Southeast Hub will leverage its partner institutions’ strengths to break down barriers to researchers’ pace of lab-to-market commercialization. 

"Our Hub member institutions have successfully commercialized transformative technologies across critical sectors, including advanced manufacturing, renewable energy, cybersecurity, and biomedical fields,” said Sivakumar. “We aim to achieve two key objectives: first, to establish and expand a scalable model that effectively translates research into viable commercial ventures; and second, to address pressing societal needs.

"This includes not only delivering innovative solutions but also cultivating a diverse pipeline of researchers and innovators, thereby enhancing interest in STEM fields — science, technology, engineering, and mathematics.”

U.S. Rep. Nikema Williams, D-Atlanta, is a proponent of the Hub’s STEM component. 

“As a biology major-turned-congresswoman, I know firsthand that STEM education and research open doors far beyond the lab or classroom.,” Williams said. “This National Science Foundation grant means Georgia Tech will be leading the way in equipping researchers and grad students to turn their discoveries into real-world impact — as innovators, entrepreneurs, and business leaders. 

“I’m especially excited about the partnership with Morehouse College and other minority-serving institutions through this Hub, expanding pathways to innovation and entrepreneurship for historically marginalized communities and creating one more tool to close the racial wealth gap.” 

That STEM aspect, coupled with supporting the growth of a regional ecosystem, will speed commercialization, increase higher education-industry collaborations, and boost the network of diverse entrepreneurs and startup founders, said David Bridges, vice president of the Enterprise Innovation Institute. 

“This multi-university, regional approach is a successful model because it has been proven that bringing a diversity of stakeholders together leads to unique solutions to very difficult problems,” he said. “And while the Southeast faces different challenges that vary from state to state and Puerto Rico has its own needs, they call for a more comprehensive approach to solving them. Adopting a region-oriented focus allows us to understand what these needs are, customize tailored solutions, and keep not just our hub but our nation economically competitive.” 

Tech AI at Georgia Tech has appointed Tim Brown as interim director of professional education. He is also the new academic program director for AI, a joint appointment by Tech AI and Georgia Tech Professional Education (GTPE). Previously, Brown served as managing director of Georgia Tech’s Supply Chain and Logistics Institute for nearly 10 years, where he focused on program expansion and partnership development.

In his new role, Brown will work closely with the College of Lifetime Learning and Tech AI to develop innovative AI programs. He will identify industry needs and create interdisciplinary academic offerings serving a diverse range of learners, from K-12 students to executives. His initial emphasis will be on mid-career professionals seeking to upskill or reskill, equipping them with the technical skills essential for success in the AI field. He will also enhance existing programs and provide educational opportunities to companies and organizations, addressing current market demands.

Brown has more than 35 years of experience in professional education and supply chain optimization, including roles at IBM, Accenture, Chainalytics, Frito-Lay, and Tropicana. He has worked with executives in various industries, advising on supply chain management and securing $81 million in funding for AI in manufacturing through the Georgia AIM coalition.

In a statement, Brown said, “I look forward to contributing to innovative AI programs at Georgia Tech. Our goal is to create educational opportunities that meet the diverse needs of learners and equip them with the skills necessary to thrive in this evolving field.”

Brown’s leadership underscores Georgia Tech’s commitment to innovation and education in the rapidly changing landscape of AI. He is dedicated to establishing Georgia as a leader in AI and highlighting the resources and capabilities that Georgia Tech offers.

The Institute for Matter and Systems (IMS) held its opening showcase on October 15, 2024, in the Marcus Nanotechnology Building at Georgia Tech. 

“We're trying to link people from fundamental science through materials, measurements, modelling software, systems, economics, and public policy,” said Eric Vogel, IMS executive director.

Vogel noted that IMS does this in four ways— through research support, fabrication and characterization core facilities, education and outreach programs and strategic external engagement.

The Institute for Matter and Systems arose from the union of the Institute of Electronics and Nanotechnology and the Institute for Materials. Each of the latter two interdisciplinary research institutes focused on major national priorities — the National Nanotechnology Initiative and the Materials Genome Initiative, respectively. The work done by IMS researchers flies at the intersection of technology, innovation, and science, with a focus on creating technological and societal transformation through devices, processes and components.

The event featured the second annual Oliver Brand Memorial Lectureship on Electronics and Nanotechnology. The lecture was presented by Michael Strano, whose research focuses on micro-robotics. 

After the lecture, guests were invited to explore IMS’s research centers and facilities. Walking tours of the micro/nano fabrication cleanroom and material characterization facility showcased the core facilities available to those who engage with IMS. Booths featuring IMS supported research centers allowed guests to explore the breadth of research activities happening within the research institute. 

For his work creating new kinds of drug delivery techniques and bringing those technologies to patients, Mark Prausnitz is one of the new members of the National Academy of Medicine (NAM).

The Academy announced his election Oct. 21 alongside 99 others. Membership in NAM is considered one of the highest recognitions in health and medicine, reserved for those who’ve made major contributions to healthcare, medical sciences, and public health. The roster is small: only 2,400 or so individuals have been honored.

“It’s an honor to be elected to the National Academy of Medicine and have the work of our team at Georgia Tech recognized in this way,” said Prausnitz, Regents’ Professor and J. Erskine Love Jr. Chair in the School of Chemical and Biomolecular Engineering.

The Academy cited Prausnitz for innovating microneedle and other advanced drug delivery technologies. He also was honored for translating those methods and devices into clinical trials and products and founding companies to bring the advances to patients. NAM praised Prausnitz for “inspiring students to be creative and impactful engineers.”

Read the full story on the College of Engineering website.

It was a full house in Georgia Tech’s Marcus Nanotechnology Building for the Oliver Brand Memorial Lectureship on Electronics and Nanotechnology on October 15, 2024. The lecture was presented by Michael Strano, Carbon C. Dubs professor of chemical engineering at MIT, on nanoelectronics grafted onto and within colloids for colloidal state machines and micro-robots.

“We have gathered today to remember a remarkable individual, Professor Oliver Brand, and his contributions to Georgia Tech and to the field of electronics and nanotechnology,” said Michael Filler, Institute for Matter and Systems deputy director. 

“Beyond his academic success, Oliver was a mentor, a colleague, and a friend,” Filler added. “He was known for his sharp mind, his gentle style, and his unwavering support for those around him. His ability to foster collaboration has left an indelible mark on the community, near and far.”

Strano’s talk was the second annual lecture in honor of Brand who served as executive director of the Georgia Tech Institute of Electronics and Nanotechnology (IEN) from 2014 - 2023.

While he never worked directly with Brand, Strano emphasized Brand’s impact in the field of electronics and nanotechnology as well as his impact during the Covid-19 pandemic.

“I can’t say anything better than what Oliver’s colleagues have already said,” said Strano. “They said he was a pioneer and described him as trans-disciplinary and had an enormous impact. Few can match the magnitude of his influence on campus and during the pandemic.”

Strano highlighted the importance of interdisciplinary work, which is necessary to create anything on the nanoscale, with emphasis on his team’s work creating nanoelectronics for micro-robotics. Strano, a chemical engineer, mentioned multiple times that his work — creating nanoscale electronics — would not exist without collaborating with electrical engineers. 

Brand, who died in 2023, as a legacy that lives on through interdisciplinary research at Georgia Tech. He spent more than 20 years as a member of the Institute’s faculty. In addition to leading IEN, he was a professor in the School of Electrical and Computer Engineering, director of the Coordinating Office for the NSF-funded National Nanotechnology Coordinated Infrastructure (NNCI), and director of the Southeastern Nanotechnology Infrastructure Corridor, one of the 16 NNCI sites.

Brand united researchers in the fields of electronics and nanotechnology, fostering collaboration and expanding IEN to include more than 200 faculty members. In addition to his respected work in the field of microelectromechanical systems, he is remembered for his kindness, dedication, and unwavering support for all who knew him.

If you’ve ever watched a large flock of birds on the wing, moving across the sky like a cloud with various shapes and directional changes appearing from seeming chaos, or the maneuvers of an ant colony forming bridges and rafts to escape floods, you’ve been observing what scientists call self-organization. What may not be as obvious is that self-organization occurs throughout the natural world, including bacterial colonies, protein complexes, and hybrid materials. Understanding and predicting self-organization, especially in systems that are out of equilibrium, like living things, is an enduring goal of statistical physics.

This goal is the motivation behind a recently introduced principle of physics called rattling, which posits that systems with sufficiently “messy” dynamics organize into what researchers refer to as low rattling states. Although the principle has proved accurate for systems of robot swarms, it has been too vague to be more broadly tested, and it has been unclear exactly why it works and to what other systems it should apply.

Dana Randall, a professor in the School of Computer Science, and Jacob Calvert, a postdoctoral fellow at the Institute for Data Engineering and Science, have formulated a theory of rattling that answers these fundamental questions. Their paper, “A Local-Global Principle for Nonequilibrium Steady States,” published last week in Proceedings of the National Academy of Sciences, characterizes how rattling is related to the amount of time that a system spends in a state. Their theory further identifies the classes of systems for which rattling explains self-organization.

When we first heard about rattling from physicists, it was very hard to believe it could be true. Our work grew out of a desire to understand it ourselves. We found that the idea at its core is surprisingly simple and holds even more broadly than the physicists guessed.

Dana Randall  Professor, School of Computer Science & Adjunct Professor, School of Mathematics 
Georgia Institute of Technology 

Beyond its basic scientific importance, the work can be put to immediate use to analyze models of phenomena across scientific domains. Additionally, experimentalists seeking organization within a nonequilibrium system may be able to induce low rattling states to achieve their desired goal. The duo thinks the work will be valuable in designing microparticles, robotic swarms, and new materials. It may also provide new ways to analyze and predict collective behaviors in biological systems at the micro and nanoscale.

The preceding material is based on work supported by the Army Research Office under award ARO MURI Award W911NF-19-1-0233 and by the National Science Foundation under grant CCF-2106687. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the authors and do not necessarily reflect the views of the sponsoring agencies.

Jacob Calvert and Dana Randall. A local-global principle for nonequilibrium steady states. Proceedings of the National Academy of Sciences, 121(42):e2411731121, 2024.

A new surgery planning tool powered by augmented reality (AR) is in development for doctors who need closer collaboration when planning heart operations. Promising results from a recent usability test have moved the platform one step closer to everyday use in hospitals worldwide.

Georgia Tech researchers partnered with medical experts from Children’s Healthcare of Atlanta (CHOA) to develop and test ARCollab. The iOS-based app leverages advanced AR technologies to let doctors collaborate together and interact with a patient’s 3D heart model when planning surgeries.

The usability evaluation demonstrates the app’s effectiveness, finding that ARCollab is easy to use and understand, fosters collaboration, and improves surgical planning.

“This tool is a step toward easier collaborative surgical planning. ARCollab could reduce the reliance on physical heart models, saving hours and even days of time while maintaining the collaborative nature of surgical planning,” said M.S. student Pratham Mehta, the app’s lead researcher.

“Not only can it benefit doctors when planning for surgery, it may also serve as a teaching tool to explain heart deformities and problems to patients.”

Two cardiologists and three cardiothoracic surgeons from CHOA tested ARCollab. The two-day study ended with the doctors taking a 14-question survey assessing the app’s usability. The survey also solicited general feedback and top features.

The Georgia Tech group determined from the open-ended feedback that:

• ARCollab enables new collaboration capabilities that are easy to use and facilitate surgical planning.
• Anchoring the model to a physical space is important for better interaction.
• Portability and real-time interaction are crucial for collaborative surgical planning.

Users rated each of the 14 questions on a 7-point Likert scale, with one being “strongly disagree” and seven being “strongly agree.” The 14 questions were organized into five categories: overall, multi-user, model viewing, model slicing, and saving and loading models.

The multi-user category attained the highest rating with an average of 6.65. This included a unanimous 7.0 rating that it was easy to identify who was controlling the heart model in ARCollab. The scores also showed it was easy for users to connect with devices, switch between viewing and slicing, and view other users’ interactions.

The model slicing category received the lowest, but formidable, average of 5.5. These questions assessed ease of use and understanding of finger gestures and usefulness to toggle slice direction.

Based on feedback, the researchers will explore adding support for remote collaboration. This would assist doctors in collaborating when not in a shared physical space. Another improvement is extending the save feature to support multiple states.

“The surgeons and cardiologists found it extremely beneficial for multiple people to be able to view the model and collaboratively interact with it in real-time,” Mehta said.

The user study took place in a CHOA classroom. CHOA also provided a 3D heart model for the test using anonymous medical imaging data. Georgia Tech’s Institutional Review Board (IRB) approved the study and the group collected data in accordance with Institute policies.

The five test participants regularly perform cardiovascular surgical procedures and are employed by CHOA. 

The Georgia Tech group provided each participant with an iPad Pro with the latest iOS version and the ARCollab app installed. Using commercial devices and software meets the group’s intentions to make the tool universally available and deployable.

“We plan to continue iterating ARCollab based on the feedback from the users,” Mehta said. 

“The participants suggested the addition of a ‘distance collaboration’ mode, enabling doctors to collaborate even if they are not in the same physical environment. This allows them to facilitate surgical planning sessions from home or otherwise.”

The Georgia Tech researchers are presenting ARCollab and the user study results at IEEE VIS 2024, the Institute of Electrical and Electronics Engineers (IEEE) visualization conference. 

IEEE VIS is the world’s most prestigious conference for visualization research and the second-highest rated conference for computer graphics. It takes place virtually Oct. 13-18, moved from its venue in St. Pete Beach, Florida, due to Hurricane Milton.

The ARCollab research group's presentation at IEEE VIS comes months after they shared their work at the Conference on Human Factors in Computing Systems (CHI 2024).

Undergraduate student Rahul Narayanan and alumni Harsha Karanth (M.S. CS 2024) and Haoyang (Alex) Yang (CS 2022, M.S. CS 2023) co-authored the paper with Mehta. They study under Polo Chau, a professor in the School of Computational Science and Engineering.

The Georgia Tech group partnered with Dr. Timothy Slesnick and Dr. Fawwaz Shaw from CHOA on ARCollab’s development and user testing.

"I'm grateful for these opportunities since I get to showcase the team's hard work," Mehta said.

“I can meet other like-minded researchers and students who share these interests in visualization and human-computer interaction. There is no better form of learning.”