Mayer Hall is considered the birthplace of density functional theory
Is there magic in the walls of Mayer Hall? That’s the question Oleg Shpyrko, Chair of the Physics Department at the University of California San Diego, put to the audience gathered in the auditorium for a day-long series of events celebrating the building’s designation as a historic site by the American Physical Society (APS). to celebrate ).
Mayer Hall was eventually named after the famous theoretical physicist Maria Goeppert Mayer – the second woman to ever receive the Nobel Prize in Physics. It was also the birthplace of metamaterials used to craft Harry Potter-esque “cloaks of invisibility,” among other things. Many novel high-temperature superconductors and quantum materials have been developed in the Mayer Hall laboratories. It was also at Mayer Hall that Walter Kohn and Lu Jeu Sham created the Kohn-Sham equation as part of their work establishing density functional theory (DFT).
Shpyrko concluded that there was no magic within the walls of Mayer Hall, but there was magic within the people who worked there.
And there was magic in the central Kohn-Sham equation. Its subsequent impact on everything from the design of new materials to drug discovery led APS to designate Mayer Hall as a historic site, stating that DFT is “the most commonly used technique for calculating the properties of nuclei, molecules, polymers, macromolecules, surfaces… and bulk materials in the chemical, biological, and physical sciences.”
What is density functional theory?
In the early 20th century, the development of quantum mechanics enabled physicists to learn about the properties and behavior of atoms. Traditionally, the Schrödinger equation has been used to determine the probabilistic location and behavior of a particle, including the complexities involved in the quantum superposition that forms the basis of the famous “Schrödinger cat” paradox.
As a result, this equation requires a significant amount of computation for each individual electron, as well as interactions with each other electron and nucleus. Even a single water molecule contains 10 electrons. Therefore, determining the electronic behavior of larger molecules is quickly becoming prohibitively expensive, akin to controlling the behavior of hundreds of quantum mechanical Schrödinger kittens actively interacting with one another while occupying many sites.
From 1964 to 1966, Kohn and Sham laid the groundwork for a computational method based on a single-particle approach that became known as the Kohn-Sham equation and formed the basis of density functional theory.
DFT simplified the previous process by using the density of all electrons in the system to determine electron behavior. Researchers no longer had to focus on each individual electron, instead using its collective density as the only variable to solve, transforming the way quantum mechanical research was conducted.
DFT is known as from the beginning, or first-principle method since it can predict material properties for unknown systems without experimental input. Although it doesn’t solve the Schrödinger equation exactly, it provides a good approximation at a fraction of the computational cost.
Understanding the electronic properties of complex systems is crucial for the design and development of new materials and drugs. DFT has been used to study and develop the properties of important materials such as novel semiconductors, new catalysts, neuromorphic materials and complex molecules.
For example, drug discovery uses DFT as a fast and efficient method to limit the number of drugs that need to be experimentally tested for their effectiveness in treating many diseases. Thanks to DFT, the time and costs involved in drug development have been significantly reduced.
Celebrate a milestone
The UC San Diego School of Physical Sciences and the physics department worked together to host an engaging, informative day of events to celebrate Mayer Hall’s appointment. Although APS officially designated Mayer Hall as a historic site in 2021, the celebration has been postponed until now due to the pandemic.
Distinguished physics professor Ivan Schuller and Shpyrko welcomed attendees before opening the day with a series of presentations on the effects of DFT. Researchers and experts from around the world provided insights into how the DFT continues to shape science, technology and medicine. The talks touched on everything from materials physics and molecular dynamics to drug discovery and supercomputing.
“We were thrilled to be able to personally welcome everyone to this event,” said School of Physical Sciences Dean Steven E. Boggs. “These conversations were more than just background information on DFT itself, they highlighted the spirit of discovery that still exists on our campus. The School of Physical Sciences has lived at the heart of this spirit since the University was founded.”
After the lectures and panel discussion, the university held a dedication ceremony and plaque unveiling. From the APS, President Jon Bagger and former President Jim Gates commented on the importance of the appointment and the continuing importance of DFT.
UC San Diego Executive Vice Chancellor Elizabeth H. Simmons noted that the pioneering work of Kohn, Sham and colleague Pierre Hohenberg is just one example of the School of Physical Sciences’ extraordinary talent.
“The efforts of faculty such as Kohn, Sham, Mayer, Roger Tsien, Sally Ride, Harold Urey and others are testament to our university’s remarkable history as a community of visionaries pushing boundaries and breaking down barriers to transform the world,” she said. “Their transformative impact across academic disciplines and in the lives of students and faculty peers will continue to linger.”