Baiwang Forum 23: Quantum Classical Hybrid Algorithms for Quantum Chemistry (Especially for Computing Molecular Properties)



Date and Time:  8-June-2022  14:00

Speaker:  Prof. Wataru Mizukami, associate professor, Osaka University; PRESTO researcher, Japan Science and Technology Agency;  advisor of QunaSys Inc,Japan

Host: Takahiro Misawa ( BAQIS)

Title: Quantum Classical Hybrid Algorithms for Quantum Chemistry (Especially for Computing Molecular Properties)



Ab initio electronic structure calculations are now firmly established as a vital tool in chemistry. However, there is still a lack of satisfactory approaches for describing systems with many strongly entangled electrons, although the theory for systems with weak electron entanglement has been reaching maturity. In recent years, quantum circuits have attracted much attention for their descriptive power to compress the exponential degrees of freedom exhibited by strongly correlated electron systems. The variational quantum eigensolver (VQE) is a representative method using quantum circuit for quantum many body problems.  The score of the VQE is energy, but energy is not the only thing of interest in chemistry. It is known that time-independent molecular properties can be calculated as energy derivatives with respect to external parameters. We have been developing methods to compute energy derivatives analytically. Moreover, we have developed a method for imaginary) time/frequency-dependent Green’s functions with the framework of the VQE. The developed methods enable us to calculate the stable structure of molecules, chemical reaction pathways, anharmonic terms, first-principles molecular dynamics, the discovery of conical crossings, and the dynamical-mean-field theory on quantum computers. In this talk, I will introduce the series of results and discuss some issues of the VQE and the direction of future development.


About the Speaker:

Wataru Mizukami is an associate professor at Osaka University in Japan, a Precursory Research for Embryonic Science and Technology (PRESTO) researcher at the Japan Science and Technology Agency researcher, and an advisor of QunaSys Inc - a Quantum software startup.

His research focuses on the development and application of electronic and vibrational structure theory for molecules and materials. He received his PhD in Theoretical Chemistry from the Graduate University for Advanced Studies in Japan in 2011. After obtaining PhD, he worked with Dr. David Tew at University of Bristol until 2014 as a Cannon Foundation fellow and Marie Curie research fellow.

Since 2019, he has been working in the Centre for Quantum Information and Quantum Biology at Osaka University. He now focusses on developing Quantum-Classical Hybrid Algorithms to achieve a quantum advantage in Quantum Chemistry.