Algorithms for Quantum Chemistry on a Digital Quantum Computer

Quantum chemistry problem is one of the attractive targets for demonstrating quantum advantage of quantum computing technology. Having strongly correlated systems as the main target, I would like to discuss what new classical computing techniques need to be developed to help quantum computing algorithms to solve the electronic structure problem. Encoding the electronic Hamiltonian in the second quantized form on a quantum computer is not a trivial problem, and its efficiency can become a bottleneck for the entire quantum solution. Dealing with this Hamiltonian can be facilitated by partitioning it into a sum of fragments diagonalizable using rotations from either small Lie groups or the Clifford group. These fragments are convenient for performing various algebraic manipulations required in circuit compiling and quantum measurement. I will illustrate how the Hamiltonian partitioning can be used to improve performance of several quantum algorithms for quantum chemistry (e.g. Variational Quantum Eigensolver and Quantum Phase Estimation).

Artur Izmaylov

Associate Professor of Chemistry, University of Toroanto on October 11, 2024 at 10:15 AM in EB2 1231

Artur F. Izmaylov is a Professor of Chemistry at the University of Toronto, specializing in theoretical and computational chemistry. His research focuses on the development of novel quantum chemistry methods, with a particular emphasis on quantum dynamics, electronic structure theory, and quantum computing applications. Izmaylov has made significant contributions to advancing understanding in chemical reactions, molecular systems, and quantum algorithms. A highly regarded academic, he has published extensively in leading scientific journals and collaborates with researchers worldwide to push the boundaries of quantum chemistry.