Related papers: Quantum chemistry based on classical mechanics ins…

We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…

Quantum-selected configuration interaction (QSCI) is a novel quantum-classical hybrid algorithm for quantum chemistry calculations. This method identifies electron configurations having large weights for the target state using quantum…

Quantum computers are appealing for their ability to solve some tasks much faster than their classical counterparts. It was shown in [Aspuru-Guzik et al., Science 309, 1704 (2005)] that they, if available, would be able to perform the full…

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…

By leveraging quantum-mechanical properties like superposition, entanglement, and interference, quantum computing (QC) offers promising solutions for problems that classical computing has not been able to solve efficiently, such as drug…

We use the benefits and components of classical computers every day. However, there are many types of problems which, as they grow in size, their computational complexity grows larger than classical computers will ever be able to solve.…

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,…

For decades, computational chemistry has been posited as one of the areas in which quantum computing would revolutionize. However, the algorithmic advantages that fault-tolerant quantum computers have for chemistry can be overwhelmed by…

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…

The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on…

Quantum-selected configuration interaction (QSCI) utilizes an input quantum state on a quantum device to select important bases (electron configurations in quantum chemistry) that define a subspace in which to diagonalize a target…

Four decades after Richard Feynman's famous remark, we have reached a stage at which nature can be simulated quantum mechanically. Quantum simulation is among the most promising applications of quantum computing. However, like many quantum…

The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owing to the exponential growth of classical resource…

Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…

This work presents the implementation of a fragment-based, quantum-centric supercomputing workflow for computing molecular electronic structure using quantum hardware. The workflow is applied to predict the relative energies of two…

Quantum computing (QC) has gained popularity due to its unique capabilities that are quite different from that of classical computers in terms of speed and methods of operations. This paper proposes hybrid models and methods that…

Selected configuration interaction (sCI) methods including second-order perturbative corrections provide near full CI (FCI) quality energies with only a small fraction of the determinants of the FCI space. Here, we introduce both a…

We propose quantum-selected configuration interaction (QSCI), a class of hybrid quantum-classical algorithms for calculating the ground- and excited-state energies of many-electron Hamiltonians on noisy quantum devices. Suppose that an…

Molecular biology and biochemistry interpret microscopic processes in the living world in terms of molecular structures and their interactions, which are quantum mechanical by their very nature. Whereas the theoretical foundations of these…

Traditional algorithms for simulating quantum computers on classical ones require an exponentially large amount of memory, and so typically cannot simulate general quantum circuits with more than about 30 or so qubits on a typical PC-scale…