相关论文: Environment Dependent Charge Potential for Water
A new classical interaction potential for water simulations is presented. Water is modeled as a fully dissociable set of atoms with a point dipole, determined self-consistently, on every oxygen atom. The oxygen polarizability is not fixed…
Non-local energy transfer between bound electronic states close to the ionisation threshold is employed for efficient state preparation in dilute atom systems from technological foundations to quantum computing. The generalisation to…
We compare the predicted phase behaviour of lead (Pb) using three different interatomic potential models, including an embedded atom method (EAM), a modified embedded atom method (MEAM), and a neural network-based machine-learned model in…
Can we avoid molecular dynamics simulations to estimate the electrostatic interaction between charged objects separated by a nanometric distance in water? To answer this question, we develop a continuous model for the dielectric properties…
A comprehensive description of molecular electron transfer reactions is essential for our understanding of fundamental phenomena in bio-energetics and molecular electronics. Experimental studies of molecular systems in condensed-phase…
A kernel-based method (kernelized minimal distributed charge model - kMDCM) to represent the molecular electrostatic potential (ESP) in terms of off-center point charges whose positions adapts to the molecular geometry. Using Gaussian…
Fluid triboelectrification, also known as flow electrification, remains an under-explored yet ubiquitous phenomenon with potential applications from material science to planetary evolution. Building upon previous efforts to position water…
The spectral features of water clusters provide important information on their structure and dynamics and can assist in deciphering the nature of the local environment of aqueous solutions in a variety of different conditions. Accurately…
Machine-learning models in chemistry - when based on descriptors of atoms embedded within molecules - face essential challenges in transferring the quality of predictions of local electronic structures and their associated properties across…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
We present a general embedding theory of electronic excitations of a relatively small, localized system in contact with an extended, chemically complex environment. We demonstrate how to include the screening response of the environment…
In recent years, significant progress has been made in the development of machine learning potentials (MLPs) for atomistic simulations with applications in many fields from chemistry to materials science. While most current MLPs are based…
We use a simple electrostatic treatment to model recent experiments on quantum Hall systems, in which charging of localised states by addition of integer or fractionally-charged quasiparticles is observed. Treating the localised state as a…
Quantum simulation offers a route to study open-system molecular dynamics in non-perturbative regimes by programming the interactions among electronic, vibrational, and environmental degrees of freedom on similar energy scales. Trapped-ion…
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…
Partial atomic charges are a useful and intuitive concept for understanding molecular properties and chemical reaction mechanisms, showing how changes in molecular geometry can affect the flow of electronic charge within a molecule.…
Charge density is central to density functional theory (DFT), as it fully defines the ground-state properties of a material system. Obtaining it with high accuracy is a computational bottleneck. Existing machine learning models are…
The recently observed temperature-dependent quasiphase transition of the single-file water chain confined within a carbon nanotube in experiments has been validated by the simple lattice theory and molecular dynamics simulations. It has…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
The desire to image specimens in liquids has led to the development of open-cell and closed-cell techniques in transmission electron microscopy (TEM). The closed-cell approach is currently more common in TEM and has yielded new insights…