相关论文: Environment Dependent Charge Potential for Water
A transferable potential energy function for describing the interaction between water molecules is presented. The electrostatic interaction is described rigorously using a multipole expansion. Only one expansion center is used per molecule…
This paper presents results of numerical simulations of electron tunneling through water that extend our previous calculations on such systems in several ways. First, a tip-substrate configuration is used; second, calculations are carried…
Ni-Mo superalloys have emerged as materials of choice for a diverse array of applications owing to their superior mechanical properties, exceptional corrosion and oxidation resistance, electrocatalytic behavior, and surface stability.…
The boundary element method (BEM) enables solving three-dimensional electromagnetic problems using a two-dimensional surface mesh, making it appealing for applications ranging from electrical interconnect analysis to the design of…
Quantum hardware increasingly relies on energy reserves that can later be converted into useful work; yet, most battery-like proposals demand coherent drives or engineered non-equilibrium resources, limiting practicality in noisy settings.…
Contact electrification, or contact charging, refers to the process of static charge accumulation after rubbing, or even simple touching, of two materials. Despite its relevance in static electricity, various natural phenomena, and numerous…
The numerical computation of chemical potential in dense, non-homogeneous fluids is a key problem in the study of confined fluids thermodynamics. To this day several methods have been proposed, however there is still need for a robust…
Achieving chemical accuracy for molecular simulations remains a central challenge in computational chemistry. Here, we present an embedded correlated wavefunction transfer learning (ECW-TL) framework for accurately simulating molecular…
We present a multi-scale approach to efficiently embed an ab initio correlated chemical fragment described by its energy-weighted density matrices, and entangled with a wider mean-field many-electron system. This approach, first presented…
In this work we modify the wave-corpuscle mechanics for elementary charges introduced by us recently. This modification is designed to better describe electromagnetic (EM) phenomena at atomic scales. It includes a modification of the…
Effective water management is essential for the optimal performance of PEM fuel cells. We have developed an impedance model for liquid water transport through the membrane and coupled it with the two-phase model for cathode side impedance.…
The simulation of transmission electron microscopy (TEM) images or diffraction patterns is often required to interpret their contrast and extract specimen features. This is especially true for high-resolution phase-contrast imaging of…
Multistate empirical valence bond (EVB) models provide an accurate description of the energetics of proton transfer and solvation in complex molecular systems and can be efficiently used in molecular dynamics computer simulations. Within…
Simulating charge and energy transfer in extended molecular networks requires an effective model to include the environment because it significantly affects the quantum dynamics. A prototypical effect known as Environment-Assisted Quantum…
A major goal of many spectroscopic techniques is to provide comprehensive information on the local chemical environment. Electron transfer mediated decay (ETMD) is a sensitive probe of the environment since it is actively involved in this…
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…
Energy dissipation, typically considered an undesirable process, has recently been shown to be harnessed as a resource to optimize the performance of a quantum battery. Following this perspective, we introduce a novel technique of charging…
The modern means of controlled irradiation by femtosecond lasers or swift heavy ion beams can transiently produce such energy densities in samples that reach collective electronic excitation levels of the warm dense matter state where the…
Oil-water emulsions resist aggregation due to the presence of negative charges at their surface that leads to mutual repulsion between droplets, but the molecular origin of oil charge is currently under debate. While much evidence has…
In molecular simulations, neural network force fields aim at achieving \emph{ab initio} accuracy with reduced computational cost. This work introduces enhancements to the Deep Potential network architecture, integrating a message-passing…