Simulating Chemistry on Quantum Computers: From atoms to algorithms – a holistic review

Smriti Sharma

Batu Yalcin

Knowing the ground state energies of molecules and atoms gives scientists critical insight into these particles' behavior in reactions, thermodynamic and molecular properties, and excitation energies.However, due to the quantum mechanical nature of particles, finding the ground state of a system is intractable, both mathematically and experimentally.Computational methods are utilized to estimate the ground state energies.As we approach the limits of classical computers, quantum computers are viewed as promising alternatives that present a bright future for computational chemistry.In this paper, I review classical and quantum algorithms/methods for computational chemistry.Then, I discuss the current topics in using quantum computers for computational chemistry by analyzing the performance of the Variational Quantum Eigensolver (VQE) in different contexts on IBM's noisy quantum computer simulator, "QasmSimulator," and one of IBM's quantum computers, ibmq_belem.This review presents a theoretical and practical view of quantum computational chemistry.It allows the reader to learn the theory behind the algorithms and implement them with the guidance of the presented code and its detailed explanations.The purpose of this paper is to leave the reader with the necessary theory and adequate programming reference to implement the algorithms in various contexts.

Vasileios Armaos, Dimitrios A. Badounas, Paraskevas Deligiannis +1 more

Linnea Whitlow

Quantum computing, grounded in the principles of superposition and entanglement, has emerged as a revolutionary paradigm with the potential to outperform classical systems in specific computational tasks. This paper presents a comprehensive survey of the foundational concepts, algorithmic developments, hardware architectures, and programming ecosystems in quantum computing. We analyze the current progress in key application areas such as cryptography, machine learning, optimization, and quantum chemistry. Furthermore, we review recent advances between 2023 and 2025, including developments in fault-tolerant architectures and quantum error correction. The paper also discusses the significant technical challenges that hinder large-scale practical deployment, including qubit scalability, decoherence, and programming limitations. By synthesizing literature across disciplines, this review aims to provide a holistic understanding of the quantum computing landscape and outline critical directions for future research and integration with classical systems.

Yudong Cao, Jonathan Romero, Jonathan P. Olson +10 more

Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced, the complexity of quantum mechanics remains hard to appease. The advent of quantum computation brings new pathways to navigate this challenging and complex landscape. By manipulating quantum states of matter and taking advantage of their unique features such as superposition and entanglement, quantum computers promise to efficiently deliver accurate results for many important problems in quantum chemistry, such as the electronic structure of molecules. In the past two decades, significant advances have been made in developing algorithms and physical hardware for quantum computing, heralding a revolution in simulation of quantum systems. This Review provides an overview of the algorithms and results that are relevant for quantum chemistry. The intended audience is both quantum chemists who seek to learn more about quantum computing and quantum computing researchers who would like to explore applications in quantum chemistry.

B. P. Lanyon, James Daniel Whitfield, Geoff Gillett +9 more