Sparks When Quantum Computing Meet Ab Initio Calculation

Description

Quantum mechanics plays a large role in materials science by enabling a deep understanding of materials’ properties and phenomena at a fundamental level. In 1982, Richard Feynman noted that quantum mechanical systems are extremely difficult to truly simulate on classical computers, but he stated, “Let the computer itself be built of quantum mechanical elements which obey quantum mechanical laws.” [1]; for such a computer, this simulation would then become possible. With this suggestion, quantum computers have changed the boundaries of computational complexity. Within the last few decades, tremendous progress has been made in the field of quantum technology; for example, multipartite quantum entanglement, long-distance quantum teleportation, high-fidelity quantum operation, quantum error correction, and elementary quantum algorithms have been demonstrated. Quantum computing has become a cross-discipline research field of applied science. Computation built upon quantum mechanics, rather than classical algorithms, presents the opportunity for a new type of computing machine that is applicable to finance, cryptography, and material simulation. In particular, quantum chemistry simulations based on quantum mechanics are the most successful application of quantum computers. However, state-of-art quantum computing requires a multitude of nontrivial steps and substantial time, which increase the difficulty in advancing quantum computing applications. To meet the demands of quantum computing, the development of new algorithms is an urgent issue. Currently, the majority of the quantum computer community focuses on progress in hardware design. Nevertheless, providing robust strategies to use quantum computers in a convenient way is also very important. This proposal will realize quantum chemistry calculations on the quantum computing of four important issues. The four basic forces, including strong covalent bonding, strong ionic bonding, weak hydrogen bonding, and weak van der Waals forces, will be systematically investigated. This work will reveal a scientific basis for controlling the universal quantum computer.