Related papers: Quantum simulations of materials on near-term quan…
There is a pressing need to develop new rechargeable battery technologies that can offer higher energy storage, faster charging, and lower costs. Despite the success of existing methods for the simulation of battery materials, they can…
Quantum computational chemistry holds great promise for simulating molecular systems more efficiently than classical methods by leveraging quantum bits to represent molecular wavefunctions. However, current implementations face significant…
Spectroscopy is an indispensable tool in understanding the structures and dynamics of molecular systems. However computational modelling of spectroscopy is challenging due to the exponential scaling of computational complexity with system…
Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming…
Computing the electronic structure of molecules with high precision is a central challenge in the field of quantum chemistry. Despite the enormous success of approximate methods, tackling this problem exactly with conventional computers is…
We present a quantum-in-quantum embedding strategy coupled to machine learning potentials to improve on the accuracy of quantum-classical hybrid models for the description of large molecules. In such hybrid models, relevant structural…
A quantum computer promises efficient processing of certain computational tasks that are intractable with classical computer technology. While basic principles of a quantum computer have been demonstrated in the laboratory, scalability of…
Quantum simulators, in which well controlled quantum systems are used to reproduce the dynamics of less understood ones, have the potential to explore physics that is inaccessible to modeling with classical computers. However, checking the…
Quantum computers are the promising candidates for simulation of large quantum systems, which is a daunting task to perform in a classical computer. Here, we report the experimental realization of quantum tunneling of a single particle…
It is one of the most fundamental objectives in quantum information science to understand the boundary between the computational power of classical and quantum computers. One possible avenue to explore this boundary is to identify classes…
The quantum computation of electronic energies can break the curse of dimensionality that plagues many-particle quantum mechanics. It is for this reason that a universal quantum computer has the potential to fundamentally change…
Quantum simulators are a promising technology on the spectrum of quantum devices from specialized quantum experiments to universal quantum computers. These quantum devices utilize entanglement and many-particle behaviors to explore and…
The computational cost of exact methods for quantum simulation using classical computers grows exponentially with system size. As a consequence, these techniques can only be applied to small systems. By contrast, we demonstrate that quantum…
The concept of quantum computing has inspired a whole new generation of scientists, including physicists, engineers, and computer scientists, to fundamentally change the landscape of information technology. With experimental demonstrations…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
Quantum simulation algorithms often require numerous ancilla qubits and deep circuits, prohibitive for near-term hardware. We introduce a framework for simulating quantum channels using ensembles of low-depth circuits in place of many-qubit…
Proposals for near-term experiments in quantum chemistry on quantum computers leverage the ability to target a subset of degrees of freedom containing the essential quantum behavior, sometimes called the active space. This approximation…
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…
We describe a quantum computer based on electrons supported by a helium film and localized laterally by small electrodes just under the helium surface. Each qubit is made of combinations of the ground and first excited state of an electron…