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arXiv:2603.17582

Quantum Field Approaches to Chemical Systems

Reza Karimpour, Matteo Gori, Alexandre Tkatchenko

physics.chem-phquant-phSubmitted Mar 18, 2026• Announced Mar 19, 2026
arXivHTMLPDF

Abstract

Quantum-matter theory (QMT), based on the Schrödinger or Dirac equations, is firmly established for both intra- and intermolecular interactions. However, there are two key issues with QMT. First, its applicability to large molecular complexes is hindered by the relatively high computational cost of the calculations required to achieve high accuracy. Second, fields are also quantum objects that produce many intriguing effects beyond standard QMT approaches to molecular systems. This review focuses on recent developments in quantum-field theory (QFT) approaches to both covalent and non-covalent interactions for molecules in vacuum and subject to environments such as cavities and solvents. QFT provides a rich playground for novel chemical theories and insights. For example, chemical reactions and van der Waals interactions can be manipulated by cavities, boundaries, and optical excitations; novel interactions emerge when molecules interact with quantized fields; systems with millions of atoms could soon be treated with coarse-grained QFT formalisms; and unexpected scaling laws for atomic and molecular properties can emerge when QFT is applied to sets of chemical systems. This review sets the stage for an exciting QFT-driven path for further development of chemical theory.

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Quantum-matter theory (QMT), based on the Schrödinger or Dirac equations, is firmly established for both intra- and intermolecular interactions. However, there are two key issues with QMT. First, its applicability to large molecular complexes is hindered by the relatively high computational cost of the calculations required to achieve high accuracy. Second, fields are also quantum objects that produce many intriguing effects beyond standard QMT approaches to molecular systems. This review focuses on recent developments in quantum-field theory (QFT) approaches to both covalent and non-covalent interactions for molecules in vacuum and subject to environments such as cavities and solvents. QFT provides a rich playground for novel chemical theories and insights. For example, chemical reactions and van der Waals interactions can be manipulated by cavities, boundaries, and optical excitations; novel interactions emerge when molecules interact with quantized fields; systems with millions of atoms could soon be treated with coarse-grained QFT formalisms; and unexpected scaling laws for atomic and molecular properties can emerge when QFT is applied to sets of chemical systems. This review sets the stage for an exciting QFT-driven path for further development of chemical theory.
We first give a brief, incomplete overview over historic milestones leading to the emergence of quantum chemistry, starting from John Dalton's earliest attempts to describe the atom in the early 19th century. After the formulation of the Schrödinger equation in 1926 and the first successful description of covalent bonding using the new theory, it became soon clear that the main challenge ahead was to find efficient approximations to the Schrödinger equation, as was famously stated by Paul A. M. Dirac in 1929. Since then, many quantum-chemical approximations have been introduced, with a key problem being the exponential increase of the computational cost with the system size when approaching the exact solution of the Schrödinger equation. In the second part, we will hence focus on selected techniques to overcome the scaling problem. Finally, we close with some insights into the new and challenging field of reaction network exploration, offering a glimpse into potential future directions of quantum chemistry.
Over the past years, the development of experimental techniques for the coherent manipulation and control of isolated quantum systems has made impressive progress. Such 'quantum-logic' methods are also highly attractive in a chemical context in view of unravelling and controlling the quantum dynamics of molecular collisions and chemical reactions. Quantum technologies have the potential to transform the way chemical dynamics are investigated - by providing highly sensitive methods for state readout and spectroscopy, by opening up new pathways for the quantum-state preparation of molecules and by enabling an improved control of their microscopic behavior on the single-particle level. However, for complex quantum systems like molecules, these techniques are still in their infancy and their considerable potential remains to be unlocked. The aim of the present research program supported by an Advanced Grant of the Swiss National Science Foundation is to merge the fields of quantum science and chemical dynamics by advancing quantum technologies to polyatomic molecular ions and by applying them to the study of ion-molecule collisions and chemical reactions. In this article, we review the salient experimental methods as well as prospects and challenges in the development of molecular quantum technologies and their applications to chemistry.
Abstract Understanding the quantum coherence effects is crucial for their promising applications, such as engineering artificial photosynthesis, manipulating chemical reactions, and designing coherence‐based functional devices. Considering that a molecule is the smallest unit that can exist independently and maintain its physical and chemical properties, investigating the quantum coherence effects of molecules is of great significance in understanding their features. In this case, exploring quantum coherence effects in the interaction of light and molecules has been one of the leading topics. This review presents an overview of state‐of‐the‐art spectroscopic techniques and deep insights into molecular quantum coherence effects. It also offers prospects for future advancement. First, the history of development and origins of quantum coherence effects are briefly introduced in molecules. Then, the principle and exciting experimental progress of sophisticated techniques for investigating molecular quantum coherence effects are discussed. Late, molecular quantum coherence effects and their promising applications in various areas have been evaluated. Finally, the challenges and potential solutions are look ahead for studying the effects of quantum coherence on molecules. This review may offer some guidance to boost the understanding and employing the molecular quantum coherence effects.
The calculation of non-covalent interactions of highly polarizable molecules is an outstanding problem in chemistry and physics. Difficulties arise both in accurate treatments of dispersion interactions between molecules and in the evaluation of surfaces of sufficient size for use in further computations. While ``gold-standard" calculations using coupled cluster theory with singles, doubles and perturbative triples provides a reliable method for evaluating interactions the computational cost involved in calculating more than a few points of an interaction surface becomes prohibitive for even medium sized molecules. Expanding the long range interaction into a van der Waals series reduces the cost of evaluating a surface to the computation of a few parameters. We describe here the implementation of a new computer program for calculating van der Waals coefficients for arbitrary molecules using the sum over states method. The laboratory-frame transformation of the computed van der Waals surface and the inclusion of rotational state dressing on the surface is derived. Analytic approximations for the interactions of two linear molecules in the presence of a small DC electric field are also derived. Recent achievements in the formation and manipulation of ultracold polar molecules have opened the door to exciting new studies in cold chemical reactions. To characterize the energetics and reaction pathways of trimer and tetramer formation and reactions, we have computed the structure and thermochemistry of the model trimer Li3_33​ and every X2_22​Y2_22​ alkali tetramer through Cs. Related interest in the control of molecular ion reactions is also investigated with recent theoretical results for the rubidium hydroxide reaction presented here.
The development and use of quantum computers has the potential for revolutionary impact on the waycomputing supports chemical applications. Quantum computation for chemical applications has received enormous attention in recent years with rapid progress in both theoretical and experimental fronts. The development of quantum algorithms for quantum chemistry is stimulated by the greater availability of more capable quantum computing devices. But major challenges remain with one key example the development of quantum algorithms for solving chemical problems thought to be intractable for classical computers. Other challenges include understanding the role of quantum entanglement, coherence, and superposition in complex chemical processes such as photosynthesis.Theoretical chemists have encountered and analyzed quantum effects in physical chemistry for decades.Combining the results of the chemical physics community with insights from the quantum informationcommunity can lead to a fresh understanding of important chemical processes and the emergence of thenovel many-body formulations amenable for quantum computing. This Research Topic will invite leading scientists from all over the world who work in the fields of quantum information and computation to report their recent research results.
Variational quantum algorithms (VQAs) are increasingly being applied in simulations of strongly bound (covalently bonded) systems using full molecular orbital basis representations. The application of quantum computers to the weakly bound intermolecular and noncovalently bonded regime, however, has remained largely unexplored. In this work, we develop a coarse-grained representation of the electronic response that is ideally suited for determining the ground state of weakly interacting molecules using a VQA. We require qubit numbers that grow linearly with the number of molecules and derive scaling behavior for the number of circuits and measurements required, which compare favorably to traditional variational quantum eigensolver methods. We demonstrate our method on IBM superconducting quantum processors and show its capability to resolve the dispersion energy as a function of separation for a pair of nonpolar molecules---thereby establishing a means by which quantum computers can model Van der Waals interactions directly from zero-point quantum fluctuations. Within this coarse-grained approximation, we conclude that current-generation quantum hardware is capable of probing energies in this weakly bound but nevertheless chemically ubiquitous and biologically important regime. Finally, we perform experiments on simulated and real quantum computers for systems of three, four, and five oscillators as well as oscillators with anharmonic onsite binding potentials; the consequences of the latter are unexamined in large systems using classical computational methods but can be incorporated here with low computational overhead.