E. Żak (BEIT Inc.): Simulating quantum chemistry Hamiltonians with fault-tolerant quantum computers

Emil Żak (BEIT Inc. Kraków, Poland).
Simulating quantum chemistry Hamiltonians with fault-tolerant quantum computers.
Research at BEIT is dedicated to advancing quantum computing algorithms for chemical simulations, quantum error-correction, analog photonic quantum computing, and quantum-inspired solutions for optimization problems.
In this talk, we will present recent advancements in quantum algorithms for electronic structure calculations, highlighting our latest findings on exploiting symmetries and tensor-network factorizations of Hamiltonians to reduce quantum resources, such as T-gates and qubit count.
Using the FeMo cofactor (FeMoCo) molecule as an example, we will demonstrate quantum circuits designed to aid in the development of new catalysts. FeMoCo, a key component of the nitrogenase enzyme, drives the biological conversion of nitrogen into ammonia - a critical step in fertilizer production. Currently, industrial nitrogen fixation, dominated by the energy-intensive Haber-Bosch process, accounts for approximately 3% of global energy consumption. We aim to lower this energy demand, by helping design catalysts inspired by FeMoCo.
To achieve this, relativistic effects must be included in the electronic Hamiltonian. To this end, we introduce a new algorithm for simulating the Pauli-Breit Hamiltonian on quantum computers.
‍Warsaw colloquium for theoretical physics at CTP PAS - 2024-10-23