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We introduce the concept of embedding quantum simulators, a paradigm allowing the efficient quantum computation of a class of bipartite and multipartite entanglement monotones. It consists in the suitable encoding of a simulated quantum…
The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical…
Quantum data loading plays a central role in quantum algorithms and quantum information processing. Many quantum algorithms hinge on the ability to prepare arbitrary superposition states as a subroutine, with claims of exponential speedups…
We introduce a novel computational framework for excited-states molecular quantum dynamics simulations driven by quantum computing-based electronic-structure calculations. This framework leverages the fewest-switches surface-hopping method…
The ability to perform ab initio molecular dynamics simulations using potential energies calculated on quantum computers would allow virtually exact dynamics for chemical and biochemical systems, with substantial impacts on the fields of…
Simulating response properties of molecules is crucial for interpreting experimental spectroscopies and accelerating materials design. However, it remains a long-standing computational challenge for electronic structure methods on classical…
Defects in materials are ubiquitous and one of their adverse effects in $\alpha$-Al$_2$O$_3$ is the initiation of corrosion. While this process starts near the surface, the defects involved and their electronic structure need to be…
Due to the wide range of technical applications of actinide elements, a thorough understanding of their electronic structure could complement technological improvements in many different areas. Quantum computing could greatly aid in this…
Quantum computing is an advancing area of research in which computer hardware and algorithms are developed to take advantage of quantum mechanical phenomena. In recent studies, quantum algorithms have shown promise in solving linear systems…
The simulation of quantum many-body systems, relevant for quantum chemistry and condensed matter physics, is one of the most promising applications of near-term quantum computers before fault-tolerance. However, since the vast majority of…
Quantum embedding methods have become a powerful tool to overcome deficiencies of traditional quantum modelling in materials science. However, while these are systematically improvable in principle, in practice it is rarely possible to…
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…
Quantum cooling, a deterministic process that drives any state to the lowest eigenstate, has been widely used from studying ground state properties of chemistry and condensed matter quantum physics, to general optimization problems.…
Quantum simulation holds the promise of improving the atomic simulations used at EDF to anticipate the ageing of materials of interest. One simulator in particular seems well suited to modeling interacting electrons: the Rydberg atoms…
Modelling of photonic devices traditionally involves solving the equations of light-matter interaction and light propagation, and it is restrained by their applicability. Here we demonstrate an alternative modelling methodology by creating…
Simulating and predicting dynamics of quantum many-body systems is extremely challenging, even for state-of-the-art computational methods, due to the spread of entanglement across the system. However, in the long-wavelength limit, quantum…
The real world obeys quantum physics and quantum computing presents an alternative way to map physical problems to systems that follow the same laws. Such computation fundamentally constitutes a better way to understand the most challenging…
Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly…
Open quantum systems are ubiquitous in the physical sciences, with widespread applications in the areas of chemistry, condensed matter physics, material science, optics, and many more. Not surprisingly, there is significant interest in…
Photo-induced processes are fundamental in nature, but accurate simulations are seriously limited by the cost of the underlying quantum chemical calculations, hampering their application for long time scales. Here we introduce a method…