Application of Quantum Computing to The Computations of Electronic Structure

Title: Application of Quantum Computing to The Computations of Electronic Structure

Time: 14:00-15:00, Thursday, 2021/07/22

The link for the online seminar :

Computer simulations have been widely used in materials science in the past few decades. With the advances in computer technology, the amount of data (determined by the size of systems being studied) that can be processed has remarkably increased. Nonetheless, there remains an insurmountable barrier that limits the computational power. This barrier originates from the exponential growth in Hilbert space with increasing size of the quantum systems. What is more, the electron correlations, which play an important role in determining the physical properties in correlated systems, can make calculations intractable due to the high complexity.

As such, approximations are required to compromise between feasibility and accuracy. Another route for solving this issue is to look for a more efficient device or algorithm for the computation, and quantum computing may be the candidate for this task.

In this talk, I will first introduce the fundamentals of quantum computing and then focus on how to carry out an electronic structure calculation of a molecule by using quantum computing algorithm. Extension to periodic systems will also be discussed in the end.