Development of a novel method using periodic plane waves on quantum computers to determine ground state energy

Abstract

Within the realm of condensed matter, a crucial challenge lies in the accurate description of chemical phenomenon. Accurate computational characterization of the electronic structure is essential to strengthen our comprehension of materials behavior. High-strength aluminium alloy, such as Al-Cu and Al-Mg based alloys, are widely employed in aerospace as structural materials. However, they are sensitive to hydrogen embrittlement and to environmentally assisted cracking. Hydrogen embrittlement poses then a significant challenge in material science. Despite considerable research effort, no rigorous mechanism has been exactly established to describe accurately the diffusion of hydrogen in aluminium alloys. Recently, classical simulations of the electronic structure have provided valuable information. Hydrogen diffuses and then segregates at the vicinity of grain boundaries in the alloy. \indent To achieve a comprehensive quantum description of both the alloy and hydrogen diffusion, it is imperative to first thoroughly characterize the pristine alloy.We conduct ab-initio calculations employing plane wave methods with the Quantum Espresso software package. By projecting plane waves onto a basis of localized functions, we enable efficient representation of atomic orbitals. Our current focus involves optimizing a driver which goes from DFT calculation on Quantum Espresso to electronic structure calculations on Qiskit. This optimized approach promises to provide accurate descriptions of both the pristine alloy and, in subsequent stages, hydrogen embrittlement phenomena.