Related papers: Accurate and Efficient Quantum Computations of Mol…
Electronic structure simulation is an anticipated application for quantum computers. Due to high-dimensional quantum entanglement in strongly correlated systems, the quantum resources required to perform such simulations are far beyond the…
Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of…
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…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
Solving atomic nuclei from first principles places enormous demands on computational resources, which grow exponentially with increasing number of particles and the size of the space they occupy. We present first quantum simulations based…
Quantum Phase Estimation (QPE) is a cornerstone algorithm for fault-tolerant quantum computation, especially for electronic structure calculations of chemical systems. To accommodate the diverse characteristics of quantum chemical systems,…
In what has been described as the fourth age of Quantum Chemistry, variational nuclear motion programs are now routinely being used to obtain the vibration-rotation levels and corresponding wavefunctions of small molecules to the sort of…
Efficient computation of molecular energies is an exciting application of quantum computing for quantum chemistry, but current noisy intermediate-scale quantum (NISQ) devices can only execute shallow circuits, limiting existing variational…
We present a large-scale experimental study of quantum-computing-based molecular simulation carried out on IQM's Sirius 24-qubit superconducting processor, utilizing up to 16 operational qubits. The work employs Sample-based Quantum…
We have recently seen the first plausible claims for quantum advantage using sampling problems such as random circuit sampling and Gaussian boson sampling. The obvious next step is to channel the potential quantum advantage to solving…
The variational quantum eigensolver (VQE) algorithm combines the ability of quantum computers to efficiently compute expectation values with a classical optimization routine in order to approximate ground state energies of quantum systems.…
We explore how the fundamental problems in quantum molecular dynamics can be modelled using classical simulators (emulators) of quantum computers and the actual quantum hardware available to us today. The list of problems we tackle includes…
Accurate simulations of vibrational molecular spectra are expensive on conventional computers. Compared to the electronic structure problem, the vibrational structure problem with quantum computers is less investigated. In this work we…
In this paper, we present results obtained using QMCTorch, a modular framework for real-space Quantum Monte Carlo (QMC) simulations of small molecular systems. Built on the popular deep learning library PyTorch, QMCTorch is GPU-native and…
Quantum chemistry simulations that accurately predict the properties of materials are among the most highly anticipated applications of quantum computing. It is widely believed that simulations running on quantum computers will allow for…
Anharmonic potential quantum system play crucial role in physics as they provide a more realistic description of oscillatory phenomena, which often deviate from the idealized harmonic model. However, simulating such system on classical…
The ability to efficiently infer system parameters is essential in any signal-processing task that requires fast operation. Dealing with quantum systems, a serious challenge arises due to substantial growth of the underlying Hilbert space…
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.…
Experimental implementations of quantum computer architectures are now being investigated in many different physical settings. The full set of requirements that must be met to make quantum computing a reality in the laboratory [1] is…
Quantum simulation of quantum field theory is a flagship application of quantum computers that promises to deliver capabilities beyond classical computing. The realization of quantum advantage will require methods to accurately predict…