Category Archives: Research and Publications

University of Chicago Professor Laura Gagliardi is earning recognition for her transformative work on covalent organic frameworks (COFs), materials poised to revolutionize carbon capture.  Collaborating with UC Berkeley’s Omar Yaghi, her team developed COF-999, a porous structure enhanced with amines to efficiently and durably capture CO2 from the atmosphere.

“This material could act as a giant air purifier, helping us achieve carbon neutrality,” Gagliardi says.

Her work, published in Nature, underscores the potential of COFs in climate mitigation and aligns with the University’s Institute for Climate and Sustainable Growth.  Beyond research, Gagliardi is committed to mentoring future scientists, fostering innovation for a sustainable planet.

You can read the full story on her visionary work and its impact on the fight against climate change here:

• UChicago News
• Nature

We are excited to announce that the Gagliardi Group, as part of the collaborative team with scientists from qBraid and MIT, has been selected as a performer in Phase 2 of the Wellcome Leap Quantum for Bio program. Our team is working to optimize fragmentation-based hybrid quantum-classical algorithms for healthcare applications, with the ultimate goal of running these algorithms on quantum hardware.

A special congratulations to Ruhee D’Cunha, who is working alongside Kanav Setia of qBraid Co.

Learn more here.

In a new study supported by Q-NEXT, scientists from the Gagliardi Group at the University of Chicago, in collaboration with Argonne National Laboratory, and the University of Wisconsin–Madison, have introduced a hybrid quantum-classical algorithm called the LAS-USCCSD method.  This innovative algorithm is designed to efficiently solve complex quantum chemistry problems.

The algorithm begins with classical computations, breaking a molecule into smaller components to calculate its basic structure and energy levels.  It then identifies the key parameters—those that control interaction energy between different parts of the molecule.  By applying the variational quantum eigensolver, the algorithm focuses on these important parameters, significantly improving the efficiency of the quantum computation by reducing the data the quantum computer needs to process.

Compared to its predecessor, the LAS-UCCSD method, the new LAS-USCCSD algorithm is more efficient.  It requires fewer parameters to achieve accurate results, which simplifies and accelerates calculations.  This reduction in complexity makes the method more practical for near-term quantum computers.

The research team successfully tested the algorithm on molecules such as (H₂)₂, (H₂)₄, trans-butadiene, and a complex bimetallic molecule.  The LAS-USCCSD method reduced the number of required parameters by up to 10 times, making quantum computations more feasible on today’s quantum computing platforms.

Special recognition goes to Gagliardi Group members Abhishek Mitra, Ruhee D’Cunha, Qiaohong (Joanna) Wang, and Matthew Hermes for their contributions to this groundbreaking work!

Read the article here.

September has been a highly productive month for our research team, resulting in several exciting new publications. We are thrilled to share these latest advancements with you!

Daniel King, now a postdoc at UC Berkeley, along with Bhavnesh Jangid and Matthew Hermes, have submitted a paper showing that the localized active space approach is a promising method to successfully bridge the gap between single molecules and extended solids.

Andrea Darù and Arturo Sauza de la Vega, in collaboration with experimentalists, have studied the spectroscopic and magnetic properties of a homoleptic Fe(IV) ketimide complex.

Abhishek Mitra, who now works at PsiQuantum, has led a study on a hybrid quantum-classical algorithm: the localized active space unitary selective coupled cluster singles and doubles method.

These papers can be read here.

We are happy to share that our recent work on understanding the role of iridium oxide catalysts in oxygen evolution using embedded cluster multireference calculations has been featured on the front cover of The Journal of Physical Chemistry C!

Graduate students, Daniel King and Jacob Wardzala, and Laura Gagliardi were recently published in ACS Central Science and featured on the Pritzker School of Molecular Engineering website. We would like to note that this is Jacob Wardzala’s first publication with the Gagliardi Group. Congratulations, Jacob! In their publication, Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations, the group discusses automated multiconfigurational pair-density functional theory (MC-PDFT) calculations, a method they applied to 908 automatically generated organic reactions and found that the automated multiconfigurational approach provided more accurate and/or efficient descriptions than those of DFT and CCSD(T).