Chemistry and Quantum Computation

Alán Aspuru‐Guzik

Philipp Schleich, Luis Mantilla Calderón, Chong Sun +4 more

Atanu Bhattacharya, Kalyan Dasgupta, Binoy Paine

In this paper, we present a computational chemistry project that demonstrates the quantum dynamics of a free particle, using both classical and quantum computing algorithms. This project can be used in a computational quantum chemistry course in which the instructor introduces quantum computing. Students write their own programs to simulate the simplest example of quantum dynamics by using both classical and quantum computing algorithms. Through this article, it is expected that students of chemistry will get a good introduction to the emerging field of quantum chemistry on a quantum computer .

Dibyajyoti Chakravarti, Leonardo Guidoni

Jie Liu, Huan Ma, Honghui Shang +2 more

High performance computing (HPC) is renowned for its capacity to tackle complex problems. Meanwhile, quantum computing (QC) provides a potential way to accurately and efficiently solve quantum chemistry problems. The emerging field of quantum-centric high performance computing (QCHPC), which merges these two powerful technologies, is anticipated to enhance computational capabilities for solving challenging problems in quantum chemistry. The implementation of QCHPC for quantum chemistry requires interdisciplinary research and collaboration across multiple fields, including quantum chemistry, quantum physics, computer science and so on. This perspective provides an introduction to the quantum algorithms that are suitable for deployment in QCHPC, focusing on conceptual insights rather than technical details. Parallel strategies to implement these algorithms on quantum-centric supercomputers are discussed. We also summarize high performance quantum emulating simulators, which are considered a viable tool to explore QCHPC. We conclude with challenges and outlooks in this field.

Isaiah Shavitt