相关论文: Theoretical and numerical comparison of quantum- a…

Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or using continuum solvent model ignoring its…

We propose a variational scheme to represent composite quantum systems using multiple parameterized functions of varying accuracies on both classical and quantum hardware. The approach follows the variational principle over the entire…

One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An…

With the aim of progressing toward a practical implementation of an effective quantum-electrodynamics (QED) theory of atoms and molecules, which includes the effects of vacuum polarization through the creation of virtual electron-positron…

Efficiently encoding classical visual data into quantum states is essential for realizing practical quantum neural networks (QNNs). However, existing encoding schemes often discard spatial and semantic information when adapting…

We present a comparative benchmark of Quantum Tensor Networks (QTN), the Hydrodynamic Schr\"odinger Equation (HSE), and Physics-Informed Neural Networks (PINN) for simulating the 1D Burgers' equation. Evaluating these emerging paradigms…

While quantum computing holds immense potential for tackling previously intractable problems, its current practicality remains limited. A critical aspect of realizing quantum utility is the ability to efficiently interface with data from…

Several quantum and classical Monte Carlo algorithms for Betti Number Estimation (BNE) on clique complexes have recently been proposed, though it is unclear how their performances compare. We review these algorithms, emphasising their…

A key component of a quantum machine learning model operating on classical inputs is the design of an embedding circuit mapping inputs to a quantum state. This paper studies a transfer learning setting in which classical-to-quantum…

The Hamiltonian conservative system of two interacting particles has been considered both in classical and quantum description. The quantum model has been realized using a symmetrized two-particle basis reordered in the unperturbed energy.…

Exploring the potential of quantum hardware for enhancing classical and real-world applications is an ongoing challenge. This study evaluates the performance of quantum and quantum-inspired methods compared to classical models for crack…

Quantum computers show potential for achieving computational advantage over classical computers, with many candidate applications in combinatorial optimisation. We present an application level benchmarking framework for near-term quantum…

Nuclear Magnetic Resonance (NMR) shielding constants of transition metals in solvated complexes are computed at the relativistic density functional theory (DFT) level. The solvent effects evaluated with subsystem-DFT approaches are compared…

Quantum data encoding (QDE) enables faster com-putations than classical algorithms through superposition and en-tanglement. Circuit cutting and knitting are effective techniques for ameliorating current noisy quantum processing unit (QPUs)…

Quantum chemical calculations on quantum computers have been focused mostly on simulating molecules in gas-phase. Molecules in liquid solution are however most relevant for Chemistry. Continuum solvation models represent a good compromise…

Hybrid Quantum-Classical Machine Learning (ML) is an emerging field, amalgamating the strengths of both classical neural networks and quantum variational circuits on the current noisy intermediate-scale quantum devices. This paper performs…

Most problems in uncertainty quantification, despite its ubiquitousness in scientific computing, applied mathematics and data science, remain formidable on a classical computer. For uncertainties that arise in partial differential equations…

While several feature embedding models have been developed in the literature, comparisons of these embeddings have largely focused on their numerical performance in classification-related downstream applications. However, an interpretable…

Accurately and efficiently predicting the equilibrium geometries of large molecules remains a central challenge in quantum computational chemistry, even with hybrid quantum-classical algorithms. Two major obstacles hinder progress: the…

In a recent study (Ref. [1]), quantum annealing was reported to exhibit a scaling advantage for approximately solving Quadratic Unconstrained Binary Optimization (QUBO). However, this claim critically depends on the choice of classical…