Skip to main content

Author Archives: Mónica Lugo

Researchers from the Gagliardi Group Co-Develop Efficient Hybrid Quantum-Classical Algorithm for Advanced Quantum Chemistry Solutions

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.

Professor Laura Gagliardi Profiled in Two Italian Newspapers: La Stampa and Il Messaggero

Renowned chemist Prof. Laura Gagliardi of the University of Chicago has been featured in Italy’s prominent newspapers, La Stampa and Il Messaggero, for her groundbreaking work on a high-tech sponge that absorbs water vapor from the air and generates water.  Originally developed with military applications in mind, the sponge has the potential for wider uses, including air pollution cleanup and providing water in arid environments like deserts.  The prototype developed by Gagliardi’s research group showcases innovative solutions to global challenges and is a testament to her visionary scientific leadership.

You can read the full articles here:

Abhishek Mitra Joins PsiQuantum as Quantum Solutions Computational Chemist to Lead Quantum-Powered Materials Innovation

Congratulations to Abhishek Mitra on joining PsiQuantum as a Quantum Solutions Computational Chemist!  At PsiQuantum, Abhishek will focus on integrating fault-tolerant quantum computing with computational physics and chemistry to pioneer quantum computer-aided materials design.  His role involves conducting research, developing quantum workflows, and collaborating with experts to solve complex materials and chemistry problems using advanced quantum algorithms.

Best of luck, Abhishek, on this exciting new journey!

September Brings a Surge of Exciting Publications from Our Team

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.

Farewell and Best Wishes to Dr. Leon Otis

The Gagliardi Group recently celebrated Leon Otis at a farewell party as he prepares to embark on a new journey.  Leon will be joining Rice University as a postdoctoral researcher in the group of James Shee.  We are excited to see him begin this new chapter and wish him continued success in his future endeavors!

Gagliardi Group’s Summer Get-together

The Gagliardi Group recently met up at Lake Michigan to enjoy a summer afternoon.  They enjoyed chatting, strengthening friendships, and eating great food.  It was a refreshing afternoon full of laughter and memorable moments together.

Bhavnesh Jangid has received the Olshansky Graduate Student Travel Award

Bhavnesh will use the travel award to attend the American Conference on Theoretical Chemistry 2024 in Chapel Hill, North Carolina. https://www.actc2024.org/

He will present a poster on his recent work on “Quantum Embedding based approaches for the core-level spectroscopy simulations”.  In this work, he had presented the scalable and cost-effective simulation of core IP of large systems with highly expensive methods like EOM-CC.

Congratulations Bhavnesh!

Abhishek Mitra has accomplished the defense of his PhD thesis with success!

Abhishek Mitra successfully defended his PhD thesis titled “Fragmentation-Based Quantum Chemistry on Classical and Quantum Computers”.  In July, he will join the Department of Research Education & Training Center (RETC) at Cleveland Clinic as a Postdoctoral Fellow in the lab of Dr. Kenneth Merz.  We wish Abhishek all the best in his future endeavors!