This Women’s History Month, we are thrilled to congratulate Professor Laura Gagliardi for being featured in the Griffin Museum of Science and Industry’s Women in Energy exhibit. The installation celebrates women driving cleaner, more responsible energy solutions—a fitting recognition of Professor Gagliardi’s groundbreaking work. With women representing just 25% of the energy workforce, honoring leaders like her helps inspire the next generation of scientists. Join us in celebrating her achievements and visit the Griffin Museum this March to explore the exhibit!
Author Archives: Mónica Lugo
Breaking Big Chemistry into Smaller Pieces: Embedding Methods for Strong Correlation
We are pleased to announce the publication of our recent Chemical Reviews article:
“Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: From Model Systems to Realistic Applications.”
This Review presents a comprehensive overview of multireference embedding and fragmentation strategies developed to address strong electronic correlation in molecules and materials. We survey a range of embedding frameworks, with particular emphasis on Density Matrix Embedding Theory (DMET) and Localized Active Space (LAS)–based methods.
The article further examines how classical embedding concepts inform emerging quantum computing strategies, including fragmentation-compatible ansätze and hybrid quantum–classical workflows. Particular attention is given to scalability and the progression from model Hamiltonians to chemically realistic systems, such as transition metal complexes and extended materials.
We hope this Review serves both as a reference for researchers entering the field and as a roadmap for future developments at the interface of multireference electronic structure, embedding methodologies, and quantum computing for chemical systems.
We are grateful to all co-authors for their insightful contributions and collaboration throughout this effort.
Read the article here.
Read the Q-NEXT LinkedIn post here.
The Schrödinger Equation at 100: A Century of Quantum Insight
In 1926, Erwin Schrödinger introduced an equation that would fundamentally reshape our understanding of the microscopic world. One hundred years later, the Schrödinger equation remains the cornerstone of modern chemistry and materials science—powering discoveries that range from molecular design to advanced energy technologies.
To mark this centennial, the American Chemical Society’s news magazine, Chemical & Engineering News (C&EN), published a commemorative feature examining the equation’s profound and lasting influence. Among the experts invited to reflect on its impact is University of Chicago Department of Chemistry Professor Laura Gagliardi, whose work sits at the forefront of theoretical and computational chemistry.
“Today, chemistry without the Schrödinger equation is simply unthinkable,” Gagliardi notes in the feature, underscoring how deeply embedded quantum mechanics has become in the fabric of chemical research.
Over the past century, what began as a bold theoretical framework has evolved into an indispensable predictive tool. From mapping electronic structure to guiding the rational design of catalysts and functional materials, the Schrödinger equation enables scientists to probe chemical systems with extraordinary precision. Now, as artificial intelligence and quantum computing mature, researchers are finding powerful new ways to solve and extend Schrödinger’s original formulation—opening doors to discoveries once thought computationally out of reach.
Professor Gagliardi’s contributions highlight how quantum theory, advanced algorithms, and high-performance computing are converging to accelerate innovation across chemistry and materials science. The centennial is not merely a celebration of a historic equation, but a reminder that its influence continues to expand into new scientific frontiers.
Read the full C&EN feature here: https://shorturl.at/goaaL
Congratulations to Joshua Zhou on Achieving Candidacy
Please join us in celebrating Josh for successfully completing his candidacy exam. This significant milestone reflects his dedication, perseverance, and the hard work he has invested in his research journey.
We look forward to seeing Josh’s continued growth and the impactful contributions he will make in the years ahead!
Welcoming Melanie Burns as Research & Strategy Lead
We are delighted to welcome Melanie Burns as our new Research & Strategy Lead. In this role, Melanie will help advance our new and ongoing research initiatives, drive data sharing to enhance high-impact research, and foster growth through outreach and strategic partnerships.
Melanie holds a PhD from the University of Minnesota and brings a strong background in academic research administration and collaborative science. She has worked extensively with multidisciplinary teams on projects in catalyst design, nanoporous materials, and 3D printing of functional materials.
Melanie’s expertise and vision will further strengthen our group’s dedication to discovering new technological advances in energy. Welcome, Melanie!
Welcoming Tim Strang to the Gagliardi Group
We are excited to welcome Tim Strang to the Gagliardi Group. Tim earned a B.A. in Physics and Mathematics from Dartmouth College in 2022, where he conducted research on machine learning applications to self-consistent field methods with Professor James Whitfield’s quantum information sciences group. He then worked as a data scientist at BlueSky Resources (now part of Waste Management), developing software for methane emissions monitoring in landfills and coal mines. As a graduate student, Tim’s research interests focus on the development of quantum embedding methods, particularly at the intersection of quantum chemistry and machine learning.
Welcome Tim! We look forward to your contributions to the Group’s research!
Congratulations to Joanna Wang, Recognized at 2025 Chicago Quantum Summit
Joanna Wang, a Ph.D. student in the Gagliardi Group, was recognized at the 2025 Chicago Quantum Summit for her outstanding research in quantum computing. She received second-place honors in the research poster competition for her work on sample-based quantum ionization, a method that could significantly improve how future quantum computers model complex chemical systems.
The Summit drew record attendance this year, highlighting Chicago’s growing role as a global quantum hub. Joanna’s work, supported by an IBM grant, explores how hybrid quantum–classical approaches can push beyond the limits of classical algorithms and make quantum technologies more practical and scalable.
Read more in the full article: “UChicago Researchers Recognized at 2025 Chicago Quantum Summit.”
Predictive “Mismatch” Leads to Carbon Capture Breakthrough
Researchers in the Gagliardi Group have uncovered a new strategy for improving materials used in direct air capture of carbon dioxide. The work, published December 21 in the Journal of the American Chemical Society (JACS), was selected as an Editor’s Choice for its scientific impact.
Led by Prof. Laura Gagliardi in collaboration with Nobel laureate Prof. Omar Yaghi (UC Berkeley), the study was carried out by first author Hilal Daglar, a postdoctoral researcher in the Gagliardi Group. By investigating discrepancies between computational predictions and experimental results, the team identified residual water as a key factor limiting CO₂ capture in covalent organic frameworks (COFs).
This insight led to a simple design rule: introducing hydrophobic pore environments during synthesis prevents water retention and improves carbon capture efficiency. The research was conducted within the Center for Advanced Materials for Environmental Solutions (CAMES) and highlights the power of theory–experiment collaboration in materials discovery.
Read the full article here.
Welcoming Jeffrey Tejada to the Gagliardi Group
We are happy to welcome Jeffrey Tejada to the Gagliardi Group as a new graduate student. Jeff joins the group with a strong background in computational chemistry and quantum science, having conducted research at Brown University and through multiple SULI internships. His prior work includes studies of entanglement in the Hubbard model, applications of machine learning to accelerate lattice QCD calculations, and investigations of finite-size effects in Quantum Monte Carlo simulations. He has also been actively involved in undergraduate education in quantum information science and quantum computing.
We are delighted to have Jeff join the group and look forward to his contributions and future research in the Gagliardi Group.
New Quantum Chemistry Method to Unlock Secrets of Advanced Materials
Researchers in the Gagliardi Group at the University of Chicago have developed a powerful new computational method that bridges chemistry and physics to better explain how quantum effects drive transport properties in complex materials, from high-temperature superconductors to solar cell semiconductors. Led by Prof. Laura Gagliardi, the work introduces a unified framework that captures both local electronic behavior and global charge transport.
The study, first authored by Daniel King and co-first authored by Bhavnesh Jangid, builds on the Localized Active Space (LAS) framework originally developed by Matthew Hermes and demonstrates how this new approach can accurately model challenging systems such as hydrogen chains and p–n junctions, key components of modern electronic and energy technologies. Published in Nature Communications, the research provides a new toolkit for understanding, and ultimately designing, materials with extraordinary quantum-driven properties.
Read the full article here.