Related papers: Towards Compact Wavefunctions from Quantum-Selecte…
Recent advancements in quantum algorithms have reached a state where we can consider how to capitalize on quantum and classical computational resources to accelerate molecular resonance state identification. Here we identify molecular…
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…
In this study, we utilized the quantum flow (QFlow) method to perform quantum simulations of correlated systems. The QFlow approach allows for sampling large sub-spaces of the Hilbert space by solving coupled variational problems in reduced…
The computationally expensive evaluation and storage of high-rank reduced density matrices (RDMs) has been the bottleneck in the calculation of dynamic correlation for multireference wave functions in large active spaces. We present a…
We investigate a quantum integrated communication and computation (QICC) scheme for a single-mode bosonic multiple-access channel (MAC) with coherent-state signalling. By exploiting the natural superposition property of the quantum MAC, a…
Quantum chemistry has been viewed as one of the potential early applications of quantum computing. Two techniques have been proposed for electronic structure calculations: (i) the variational quantum eigensolver and (ii) the…
We explore the use in quantum Monte Carlo (QMC) of trial wave functions consisting of a Jastrow factor multiplied by a truncated configuration-interaction (CI) expansion in Slater determinants obtained from a CI perturbatively selected…
Quantum computers hold promise to circumvent the limitations of conventional computing for difficult molecular problems. However, the accumulation of quantum logic errors on real devices represents a major challenge, particularly in the…
Estimating the ground-state energy of a quantum system is one of the most promising applications for quantum algorithms. Here we propose a variational quantum eigensolver (VQE) \emph{Ansatz} for finding ground state configuration…
The integration of high-penetration renewable energy introduces significant stochasticity and non-convexity into power system dispatching, challenging the computational limits of classical optimization. While Variational Quantum Algorithms…
Simulating plasma physics on quantum computers is difficult because most problems of interest are nonlinear, but quantum computers are not naturally suitable for nonlinear operations. In weakly nonlinear regimes, plasma problems can be…
Many promising quantum applications depend on the efficient quantum simulation of an exponentially large sparse Hamiltonian, a task known as sparse Hamiltonian simulation, which is fundamentally important in quantum computation. Although…
The prediction of complex dynamics remains an open problem across many domains of physics, where nonlinearities and multiscale interactions severely limit the reliability of conventional forecasting methods. Quantum reservoir computing…
We address the nonadiabatic quantum dynamics of macrosystems with several coupled electronic states, taking into account the possibility of multi-state conical intersections. The general situation of an arbitrary number of states and…
We develop a multi-reference perturbation theory for electronic structure calculations based on symmetries of the Hamiltonian. The reference Hamiltonian in the symmetry-based perturbation theory (SBPT) is chosen such that it possesses more…
The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules that can be obtained from a set of atomic species grow…
It is crucial to reduce the resources required to run quantum algorithms and simulate physical systems on quantum computers due to coherence time limitations. With regards to Hamiltonian simulation, a significant effort has focused on…
We propose a new scalable platform for quantum computing (QC) -- an array of optically trapped symmetric-top molecules (STMs) of the alkaline earth monomethoxide (MOCH$_3$) family. Individual STMs form qubits, and the system is readily…
The combinatorial scaling of configuration interaction (CI) has long restricted its applicability to only the simplest molecular systems. Here, we report the first numerically exact CI calculation exceeding one quadrillion ($10^{15}$)…
Although quantum computing offers a promising solution for strongly correlated system simulation, existing algorithms face significant bottlenecks on current noisy intermediate-scale quantum (NISQ) devices. Here, we introduce…