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Quantum computers have the potential to transform the ways in which we tackle some important problems. The efforts by companies like Google, IBM and Microsoft to construct quantum computers have been making headlines for years. Equally…
Efficiently mapping quantum programs onto Distributed quantum computing (DQC) are challenging, particularly when considering the heterogeneous quantum processing units (QPUs) with different structures. In this paper, we present a…
We present a first-principles computer code package (ABACUS) that is based on density functional theory and numerical atomic basis sets. Theoretical foundations and numerical techniques used in the code are described, with focus on the…
The principal obstacle to quantum information processing with many qubits is decoherence. One source of decoherence is spontaneous emission which causes loss of energy and information. Inability to control system parameters with high…
In the framework of quantum thermodynamics, we propose a method to quantitatively describe thermodynamic quantities for out-of-equilibrium interacting many-body systems. The method is articulated in various approximation protocols which…
Quantum Computing allows, in principle, the encoding of the exponentially scaling many-electron wave function onto a linearly scaling qubit register, offering a promising solution to overcome the limitations of traditional quantum chemistry…
Quantum computation is a subject of much theoretical promise, but has not been realized in large scale, despite the discovery of fault-tolerant procedures to overcome decoherence. Part of the reason is that the theoretically modest…
We present a quantum-classical hybrid algorithm for calculating the ground state and its energy of the quantum many-body Hamiltonian by proposing an adaptive construction of a quantum state for the quantum-selected configuration interaction…
Quantum computers (QC) could harbor the potential to significantly advance materials simulations, particularly at the atomistic scale involving strongly correlated fermionic systems where an accurate description of quantum many-body effects…
A Gaussian boson sampler (GBS) is a special-purpose quantum computer that can be practically realized at large scale in optics. Here we report on experiments in which we used a frequency-multiplexed GBS with $>400$ modes as the reservoir in…
Quantum mechanics/molecular mechanics (QM/MM) is a standard computational tool for describing chemical reactivity in systems with many degrees of freedom, including polymers, enzymes, and reacting molecules in complex solvents. However,…
Quantum error correction (QEC) is essential for operating quantum computers in the presence of noise. Here, we accurately decode arbitrary Calderbank-Shor-Steane (CSS) codes via the maximum satisfiability (MaxSAT) problem. We show how to…
Distributed quantum computation is often proposed to increase the scalability of quantum hardware, as it reduces cooperative noise and requisite connectivity by sharing quantum information between distant quantum devices. However, such…
Quantum computers have the potential to solve important problems which are fundamentally intractable on a classical computer. The underlying physics of quantum computing platforms supports using multi-valued logic, which promises a boost in…
We introduce a parallel, GPU-accelerated implementation of the iterative qubit coupled cluster (iQCC) method that overcomes the exponential growth of the transformed Hamiltonian -- the principal bottleneck for classical emulation of quantum…
The exact evaluation of the molecular ground state in quantum chemistry requires an exponentially increasing computational cost. Quantum computation is a promising way to overcome the exponential problem using polynomial-time quantum…
Free energy calculations are at the heart of physics-based analyses of biochemical processes. They allow us to quantify molecular recognition mechanisms, which determine a wide range of biological phenomena from how cells send and receive…
Accurate simulation of dynamical processes in molecules and reactions is among the most challenging problems in quantum chemistry. Quantum computers promise efficient chemical simulation, but the existing quantum algorithms require many…
Quantum counting is the task of determining the dimension of the subspace of states that are accepted by a quantum verifier circuit. It is the quantum analog of counting the number of valid solutions to NP problems -- a problem well-studied…
Qudit-based quantum computation offers unique advantages over qubit-based systems in terms of noise mitigation capabilities as well as algorithmic complexity improvements. However, the software ecosystem for multi-state quantum systems is…