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The computational treatment of many-electron systems capable of exchanging {electrons and nuclei} with the environment represents one of the outermost frontiers in simulation methodology. The exchanging process occurs in a large variety of…

A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…

We build a transient multidimensional multiphysical model based on continuum theories, involving the coupled mechanical, thermal and electrochemical phenomena occurring simultaneously in the discharge or charge of lithium-ion batteries. The…

X-ray absorption spectroscopy (XAS) is a leading technique for understanding structural changes in advanced battery materials such as lithium-excess cathodes. However, extracting critical information like oxidation states from the…

Radiative double electron capture (RDEC) is a one-step process where two free (or quasi-free) target electrons are captured into a bound state of the projectile, e.g. into an empty K-shell, and the energy excess is released as a single…

Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…

We investigate the modeling and simulation of ionic transport and charge conservation in lithium-ion batteries (LIBs) at the microscale. It is a multiphysics problem that involves a wide range of time scales. The associated computational…

The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical systems and photosynthesis. A first-principles description of…

We consider simulating quantum systems on digital quantum computers. We show that the performance of quantum simulation can be improved by simultaneously exploiting commutativity of the target Hamiltonian, sparsity of interactions, and…

Equivalent Circuit Model(ECM)has been widelyused in battery modeling and state estimation because of itssimplicity, stability and interpretability.However, ECM maygenerate large estimation errors in extreme working conditionssuch as…

Classical molecular dynamics simulations have recently become a standard tool for the study of electrochemical systems. State-of-the-art approaches represent the electrodes as perfect conductors, modelling their responses to the charge…

Plasma spectroscopy is a fundamental tool for diagnosing laboratory and astrophysical plasmas. Accurate interpretation of spectra depends upon precise modeling and comprehension of Stark broadening and other mechanisms affecting spectral…

Emission and absorption lines from elements heavier than helium (metals) represent one of our strongest probes of galaxy formation physics across nearly all redshifts accessible to observations. The vast majority of simulations that model…

State-of-the-art {\em ab initio} techniques have been applied to compute the potential energy curves of the (BaRb)$^+$ molecular ion in the Born-Oppenheimer approximation. The long-range coefficients describing the electrostatic, induction,…

Highly-efficient quantum memories are essential for advancing quantum information processing technologies, including scalable quantum computing and quantum networks. We experimentally demonstrate a light storage and retrieval protocol in a…

This letter highlights the entropy exchange phenomenon in a coupled binary inter-correlating system following Haldane's non-linear statistical correlation. A unique coupling between a classical and a quantum-like system at the marginal…

Hybrid systems of laser-cooled trapped ions and ultracold atoms combined in a single experimental setup have recently emerged as a new platform for fundamental research in quantum physics. This paper reviews the theoretical and experimental…

We demonstrate quantum simulations of strongly correlated nuclear many-body systems on the RIKEN-Quantinuum Reimei trapped-ion quantum computer, targeting ground states of oxygen, calcium, and nickel isotopes. By combining a hard-core-boson…

We study, experimentally and theoretically, the controlled transfer of harmonically trapped ultracold gases between different quantum states. In particular we experimentally demonstrate a fast decompression and displacement of both a…

In classical computational chemistry, the coupled-cluster ansatz is one of the most commonly used $ab~initio$ methods, which is critically limited by its non-unitary nature. The unitary modification as an ideal solution to the problem is,…