ExpandQISE: Track 1: Quantum Molecular Dynamics on Quantum Computers

Non-technical Abstract: One of the long-thought applications of quantum computers is to simulate quantum systems, such as molecules and materials, at the atomistic level. Several algorithms exist for the calculations of molecular electronic structure (called quantum chemistry) using either gate-based quantum computers with only a few tens of qubits, such as Sycamore, IBM Q-machines, or using quantum annealers with a larger number of qubits, such as the D-Wave systems. Another essential component of chemical modeling is the propagation of the equations of motion for constituent atoms in time and space (e.g., along the reaction path), called molecular dynamics. Molecular dynamics simulations play a pivotal role not only in guiding and analyzing experiments, but also as an interdisciplinary computational tool capable of reaching far beyond experimental conditions in a variety of research topics. The project team is among the first to run molecular dynamics simulations on actual quantum hardware -- the DWave quantum annealer, trying to harness the power of quantum computing for the benefit of molecular dynamics simulations. The researchers at Marquette University and at Los Alamos National Laboratory will jointly supervise undergraduate and graduate students and one teaching postdoc to conduct research on quantum dynamics. At Marquette, these students take the Introduction to Quantum Computing course and several other courses related to scientific computing and quantum chemistry and attend a series of Quantum Seminars presented by invited QISE experts. During the summer, these students are routed to Los Alamos for internships, where they attend the Quantum Computing Summer School, interact with other scientists at the Information Science and Technology Institute, and are immersed in the research environment of the national lab. Technical Abstract: Building upon these developments, the project team carries out research within three parallel thrusts, that include: 1) Development and applications of Quantum Annealer Eigensolver (QAE) for calculations of the rotational-vibrational spectra of molecules and for the description of chemical reactivity; 2) Quantum molecular dynamics simulations on quantum annealer within the time-dependent framework, using quantum differential equations (QDE) algorithm with applications in the modeling of molecule + surface phenomena; and 3) Theoretical studies of coherent control of molecular eigenstates with the focus on QISE applications including phase effects, coherent manipulation of molecular vibrational and rotational levels, interaction and energy transfer between polar molecules, and the use of external fields to interrogate such interactions for possible development of molecular qubits. This project is jointly funded by the Office of Multidisciplinary Activities (MPS/OMA), and the Technology Frontiers Program (TIP/TF). This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.