Quantum algorithms for electronic structures: basis sets and boundary conditions

Abstract

The advantages of quantum computers are believed to significantly change the research paradigm of chemical and materials sciences, where computational characterization and theoretical design play an increasingly important role. It is especially desirable to solve the electronic structure problem, a central problem in chemistry and materials science, efficiently and accurately with well-designed quantum algorithms. Various quantum electronic-structure algorithms have been proposed in the literature. In this article, we briefly review recent progress in this direction with a special emphasis on the basis sets and boundary conditions. Compared to classical electronic structure calculations, there are new considerations in choosing a basis set in quantum algorithms. For example, the effect of the basis set on the circuit complexity is very important in quantum algorithm design. Electronic structure calculations should be performed with an appropriate boundary condition. Simply using a wave function ansatz designed for molecular systems in a material system with a periodic boundary condition may lead to significant errors. Artificial boundary conditions can be used to partition a large system into smaller fragments to save quantum resources. The basis sets and boundary conditions are expected to play a crucial role in electronic structure calculations on future quantum computers, especially for realistic systems.