相关论文: Simulating Ionized States in Realistic Chemical En…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER,…
We present an implementation of relativistic ionization-potential (IP) equation-of-motion coupled-cluster (EOMCC) with up to 3-hole--2-particle (3h2p) excitations that makes use of the molecular mean-field exact two-component (mmfX2C)…
The recently developed energy conserving semi-implicit method (ECsim) for PIC simulation is applied to multiple scale problems where the electron-scale physics needs to be only partially retained and the interest is on the macroscopic or…
Determining the exponentially scaled ground state wavefunction and the associated molecular properties remains one of the central challenges in quantum chemistry. Hybrid quantum-classical algorithms implemented on quantum computers offer a…
The nanometric track-structure of energetic ion beams in biological media determines the direct physical damage to living cells, which is one of the main responsibles of their killing or inactivation during radiotherapy treatments or under…
We propose the analog quantum simulation of generalized Dicke models in trapped ions. By combining bicromatic laser interactions on multiple ions we can generate all regimes of light-matter coupling in these models, where here the light…
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
We calculate the cross-section of ionization by free-electron impacts in high or moderate density plasmas. We show that the so-called ionization potential depression (IPD) strongly affects the magnitude of the cross-section in the…
Trapped atomic ions are among the most advanced platforms for quantum simulation, computation, and metrology, offering long coherence times and precise, individual control over both internal and motional degrees of freedom. In this review,…
The electronic structure of the nanolaminated transition metal carbide Ti2AlC has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti L, C K and Al L emission spectra are compared with calculated spectra…
Radiation-induced defects can have a significant impact on the longevity and performance of semiconductor devices. We present an Atomistically Informed Device Engineering (AIDE) method that integrates first-principles defect properties and…
Various-thickness Ag islands were prepared on Si(111)-7$\times$7 using the one-step deposition at a high substrate temperature. An electronic state centered at -0.40$\sim$-0.15eV versus E$_{Fermi}$, detectable on the surface of the Ag…
Electronic excitations and ionisations produced by electron impact are key processes in the radiation-induced damage mechanisms in materials of biological relevance, underlying important medical and technological applications, including…
In simulations of metallic interfaces, a critical aspect of metallic behavior is missing from the some of the most widely used classical molecular dynamics force fields. We present a modification of the embedded atom method (EAM) which…
Biredox ionic liquids are a new class of functionalized electrolytes that may play an important role in future capacitive energy storage devices. By allowing additional storage of electrons inside the liquids, they can improve device…
We propose a new method for simulating electron dynamics in open quantum systems out of equilibrium, using a finite atomistic model. The proposed method is motivated by the intuitive and practical nature of the driven Liouville von-Neumann…
We review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful…
Various systems can be modeled as a point-like explosion of ionized debris into a magnetized, collisionless background plasma -- including astrophysical examples, active experiments in space, and laser-driven laboratory experiments. Debris…