Interatomic potentials (IAPs), which describe the potential energy surface of atoms, are a fundamental input for atomistic simulations.

Materials Science Chemical Physics

Finally, we demonstrate the capabilities of our approach for the description of water on the rutile titanium dioxide (110) surface to analyze the structure and mobility of water on this surface.

Chemical Physics

Quantum parameter estimation promises a high-precision measurement in theory, however, how to design the optimal scheme in a specific scenario, especially under a practical condition, is still a serious problem that needs to be solved case by case due to the existence of multiple mathematical bounds and optimization methods.

Quantum Physics High Energy Physics - Theory Computational Physics

We propose a general tensor network method for simulating quantum circuits.

Quantum Physics Computational Physics

Neural operators can learn nonlinear mappings between function spaces and offer a new simulation paradigm for real-time prediction of complex dynamics for realistic diverse applications as well as for system identification in science and engineering.

Computational Physics

The quantum approximate optimization algorithm (QAOA) is widely seen as a possible usage of noisy intermediate-scale quantum (NISQ) devices.

Quantum Physics

Superconducting circuits have emerged as a promising platform to build quantum processors.

Quantum Physics

We optimize 23 hyperparameters of a materials informatics model, Compositionally-Restricted Attention-Based Network (CrabNet), over 100 adaptive design iterations using two models within the Adaptive Experimentation (Ax) Platform.

Materials Science

We introduce OpenQAOA, a Python open-source multi-backend Software Development Kit to create, customise, and execute the Quantum Approximate Optimisation Algorithm (QAOA) on Noisy Intermediate-Scale Quantum (NISQ) devices and simulators.

Quantum Physics

Here we present a feature-rich CPM implementation, called ELECTRODE, for the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), which includes a constrained charge method and a thermo-potentiostat.

Chemical Physics Computational Physics